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Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O(C(=O)c1c(NC(=O)c2occc2)cc(OC)c(OC)c1)CC(=O)Nc1cc(OC)c(OC)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1ccc(NC(=O)c2ccc(c3ccccc3)cc2)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_hDFCGF_IL8_down assay is as follows: IL-8 antibody is used to tag and quantify the level of chemokine (C-X-C motif) ligand 8 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines and growth factors [GeneSymbol:CXCL8 | GeneID:3576 | Uniprot_SwissProt_Accession:P10145]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Oc1c(Br)cc(Br)cc1Br
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccccc3)ccc21
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(CC(=O)NC1CCCC1)c1ncnc2n(nnc12)Cc1ccc(F)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: Clc1cc2cc(C(=O)NC3CCCCCC3)c(oc2cc1)=N
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: O=C(Nc1c(n(nc1C)Cc1c(cccc1)C)C)c1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_MMP_ratio_up assay is as follows: Mito-MPS is used as a stain for the membrane potential of the mitochondria. The biological focus is gain/loss of mitochondrial depolarization and the technological target is mitochondria.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CSC(C)(C)C=NO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_HSE_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene HSE, which is responsive to the endogenous human heat shock transcription factor 1 [GeneSymbol:HSF1 | GeneID:3297 | Uniprot_SwissProt_Accession:Q00613]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(=O)CCC=C(C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: s1c(c2onc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2)ccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CC(C)CC(c1nnnn1Cc1ccc(F)cc1)N1CCC(C(N)=O)CC1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_RARg_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-RARg, also known as human retinoic acid receptor, gamma [GeneSymbol:RARG | GeneID:5916 | Uniprot_SwissProt_Accession:P13631]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: HIV is a virus that causes AIDS by infecting T cells and increasing susceptibility to opportunistic infections. HIV has killed 40 million people worldwide, making it a major concern for public health. Discovering drugs that can inhibit HIV replication is useful for reducing the HIV mortality. One method is to screen a library of small molecule drugs for anti-HIV activity.
Question: Given a drug SMILES string, predict whether it
(A) does not have anti-HIV activity (B) has anti-HIV activity
Drug SMILES: O=C1CCC2(c3ccc(Cl)cc3)Nc3ncncc3N12
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O(c1cc(c2nn(cc2CO)c2ccccc2)ccc1OC)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_KF3CT_TIMP2_down assay is as follows: TIMP-2 antibody is used to tag and quantify the level of TIMP metallopeptidase inhibitor 2 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines and TGFb [GeneSymbol:TIMP2 | GeneID:7077 | Uniprot_SwissProt_Accession:Q96MC4]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: c1ccc(-c2cccc(-c3ccccc3)c2)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: The CYP P450 genes are essential in the breakdown (metabolism) of various molecules and chemicals within cells. A drug that can inhibit these enzymes would mean poor metabolism to this drug and other drugs, which could lead to drug-drug interactions and adverse effects. Specifically, the CYP2C19 gene provides instructions for making an enzyme called the endoplasmic reticulum, which is involved in protein processing and transport.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit CYP2C19 (B) inhibits CYP2C19
Drug SMILES: Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: s1c(c2ccc(OC)cc2)cc2nnc(nc12)c1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_hDFCGF_IL8_down assay is as follows: IL-8 antibody is used to tag and quantify the level of chemokine (C-X-C motif) ligand 8 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines and growth factors [GeneSymbol:CXCL8 | GeneID:3576 | Uniprot_SwissProt_Accession:P10145]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_GR_BLA_Antagonist_ch2 assay is as follows: TOX21_GR_BLA_Antagonist_ch2 was designed to measure cleaved reporter gene substrate to target nuclear receptor (non-steroidal) activity at the protein (receptor) level, specifically mapping to NR3C1 gene(s) using a positive control of Mifepristone The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: Clc1c(Cn2c(=O)c(NC(=O)C3CC3)ccc2)c(Cl)ccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S(=O)(=O)(Nc1c2OC(Cc2c(cc1)C)(C)C)c1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O1C2(OCC1)CCN(CC2)c1c2nonc2c([N+]([O-])=O)c(NCCO)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_BE3C_tPA_down assay is as follows: tPA antibody is used to tag and quantify the level of plasminogen activator, tissue protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines [GeneSymbol:PLAT | GeneID:5327 | Uniprot_SwissProt_Accession:P00750]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: o1c2c(c(=O)c(c3n(c4c(n3)cccc4)C)c1COCC(O)=O)cc(c(OC(=O)C(C)(C)C)c2)CC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: s1c(nc2c1cccc2)CCC(=O)NCC(N(C)C)c1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_NFI_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene NFI, which is responsive to the endogenous human nuclear factor I/A [GeneSymbol:NFIA | GeneID:4774 | Uniprot_SwissProt_Accession:Q12857]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COc1ccccc1N.Cl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AutoFluor_HEK293_Cell_blue assay is as follows: Changes to fluorescence intensity signals are indicative of the test substance having some physical feature that alters or influences the background fluorescence. The biological focus is none of autofluorescence and the technological target is physical feature.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)CC(C)O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: OC(=O)Cc1c2c([nH]c1C)ccc(c2)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: s1c2c(=O)n(Cc3ccc(cc3)C(=O)NCCCOCC)c(=O)[nH]c2cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p4_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2.Cl
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_PXRE_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element PXRE, which is responsive to the endogenous human nuclear receptor subfamily 1, group I, member 2 [GeneSymbol:NR1I2 | GeneID:8856 | Uniprot_SwissProt_Accession:O75469]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCC(C)=NO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_HSE_BLA_agonist_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: O=C1C(C(C2C(=O)CC(CC2=O)(C)C)c2cc(OC)c(O)cc2)C(=O)CC(C1)(C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the OT_FXR_FXRSRC1_0480 assay is as follows: Changes to fluorescence intensity signals produced from the protein fragment complementation are indicative of a change in the receptor function and kinetics for the human SRC proto-oncogene, non-receptor tyrosine kinase and nuclear receptor subfamily 1, group H, member 4 [GeneSymbol:SRC & NR1H4 | GeneID:6714 & 9971 | Uniprot_SwissProt_Accession:P12931 & Q96RI1]. The biological focus is gain of protein stabilization and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COC(=O)c1ccc(O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: Brc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nnc(OC)cc3)cc2)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_RARa_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-RARa, also known as human retinoic acid receptor, alpha [GeneSymbol:RARA | GeneID:5914 | Uniprot_SwissProt_Accession:P10276]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=COCCCl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_RARa_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-RARa, also known as human retinoic acid receptor, alpha [GeneSymbol:RARA | GeneID:5914 | Uniprot_SwissProt_Accession:P10276]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOCOCC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1F
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AutoFluor_HEPG2_Media_green assay is as follows: Changes to fluorescence intensity signals are indicative of the test substance having some physical feature that alters or influences the background fluorescence. The biological focus is none of autofluorescence and the technological target is physical feature.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)CC(C)N
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_NURR1_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-NURR1, also known as human nuclear receptor subfamily 4, group A, member 2 [GeneSymbol:NR4A2 | GeneID:4929 | Uniprot_SwissProt_Accession:P43354]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCO[Si](CCCN)(OCC)OCC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_VDR_BLA_antagonist_ratio assay is as follows: TOX21_VDR_BLA_Antagonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to NR1I1 gene(s) using a positive control of Tetraoctyl ammonium bromide The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_CMV_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene CMV, which is used as an internal marker. The biological focus is none of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)(C)C(=O)CCl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O1N=C(C2C1(CN(C2)Cc1ccccc1)C(=O)NCCCN(CCCC)CCCC)c1cc([N+]([O-])=O)ccc1
Answer:
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(A)
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Instructions: Answer the following question about clinical trials.
Context: Clinical trial is the most time and cost-consuming step in the drug discovery process. Phase 2 clinical trials test
the safety and basic properties of a new drug or treatment in a small group of people for the first time. Optimizing and
designing trials with machine learning could drastically lead to the speedup of delivery of life-saving therapeutics to patients.
Clinical trial outcome prediction is a machine learning task that aims to forecast the outcome of clinical trials, such as the
approval rate of a drug or treatment. It utilizes various clinical trial features, including the drug’s molecular structure and
patient disease.
Question: Given a drug SMILES string and disease, predict if the phase 2 trial
(A) would not be approved (B) would be approved
Drug SMILES: CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O
Disease: Asymptomatic human immunodeficiency virus [HIV] infection status
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: HIV is a virus that causes AIDS by infecting T cells and increasing susceptibility to opportunistic infections. HIV has killed 40 million people worldwide, making it a major concern for public health. Discovering drugs that can inhibit HIV replication is useful for reducing the HIV mortality. One method is to screen a library of small molecule drugs for anti-HIV activity.
Question: Given a drug SMILES string, predict whether it
(A) does not have anti-HIV activity (B) has anti-HIV activity
Drug SMILES: Cc1ccc(S(=O)C=C(NC(=O)OCc2ccccc2)C(F)(F)F)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: o1c(C(=O)Nc2ccc(NC(=O)CC)cc2)ccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_GLI_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene GLI, which is responsive to the endogenous human GLI family zinc finger 1 [GeneSymbol:GLI1 | GeneID:2735 | Uniprot_SwissProt_Accession:P08151]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(CBr)OCc1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the NVS_ENZ_rMAOAP assay is as follows: Changes to scintillation counting signals produced from an enzymatic reaction [Reaction:[14C]-Serotonin --> [14C]-5-hydroxyindoleacetaldehyde(HIA)] involving the key substrate [[14C]-Serotonin (5HT)] are indicative of changes in enzyme function and kinetics for the Norway rat monoamine oxidase A [GeneSymbol:Maoa | GeneID:29253 | Uniprot_SwissProt_Accession:P21396]. The biological focus is loss of regulation of catalytic activity and the technological target is enzyme.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: O(CC(N1CCN(CCC1=O)C(=O)c1cc(ccc1)C)Cc1ccccc1)Cc1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O1C(C(OC1(C)C)C(=O)N(C)C)C(=O)N(C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl.O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ESRE_BLA_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Oc1cc(Cl)c(Cl)c(Cl)c1Cl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: Fc1cc(CCN2CC(CCC2=O)C(=O)NCc2ccc(cc2)C)ccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(oc(c2C)C(=O)NCc2c(OC)cccc2)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: Brc1c(OCc2cc(ccc2)C(=O)NN)cccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p1_ratio assay is as follows: TOX21_p53_BLA_p1_ratio was designed to target transcription factor activity, specifically mapping to TP53 gene(s) using a positive control of Mitomycin C The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cl.N#Cc1ccc(C2CCCc3cncn32)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: Fc1ccc(C2N=c3n([nH]c(n3)N)C(C2)c2ccc(cc2)C)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: Clc1cc(C(=O)/C=C\N(C)C)ccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S(=O)(=O)(NCC(N1CCc2c(C1)cccc2)c1cccnc1)c1ccc([N+]([O-])=O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ERa_BLA_Antagonist_ch1 assay is as follows: TOX21_ERa_BLA_Antagonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to ESR1 gene(s) using a positive control of 4-hydroxytamoxifen The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=C(C)C(=O)OC1CC(C)CC(C)(C)C1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Agonist_ratio assay is as follows: TOX21_AR_BLA_Agonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to AR gene(s) using a positive control of R1881 The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCC(=O)CC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the OT_ER_ERbERb_0480 assay is as follows: Changes to fluorescence intensity signals produced from the protein fragment complementation are indicative of a change in the receptor function and kinetics for the human estrogen receptor 2 (ER beta) [GeneSymbol:ESR2 | GeneID:2100 | Uniprot_SwissProt_Accession:Q92731]. The biological focus is gain of protein stabilization and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: FC(F)(F)c1ccc(Cl)c(Cl)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p2_ch1 assay is as follows: TOX21_p53_BLA_p2_ch1 was designed to measure uncleaved reporter gene substrate to target transcription factor activity, specifically mapping to TP53 gene(s) using a positive control of Mitomycin C The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O(CC(=O)c1c(n(Cc2ccccc2)c(=O)n(c1=O)C)N)C(=O)c1c2c(nc(c1)c1occc1)cccc2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CN(CC1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: M1 muscarinic receptor is a G-protein coupled receptor that is common in exocrine glands and in the central nervous system. It plays a role in cognitive processing, prostate growth, and glandular secretion. An agonist initiates the response of a receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not an agonist for M1 muscarinic receptor (B) is an agonist for M1 muscarinic receptor
Drug SMILES: s1c2c(CCC2)c2c1n1c(n(c2=O)c2c(OC)cccc2)nnc1SC(C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: Clc1cc(NC(=O)CSc2n(N)c(nn2)c2occc2)ccc1OC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AutoFluor_HEK293_Cell_blue assay is as follows: Changes to fluorescence intensity signals are indicative of the test substance having some physical feature that alters or influences the background fluorescence. The biological focus is none of autofluorescence and the technological target is physical feature.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1nc2c(Cl)cccc2s1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: O(CCN1CCCCC1)c1cc2c(c3c(/C2=N\O)cc(OCCN2CCCCC2)cc3)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, the CYP P450 2C9 plays a major role in the oxidation of both xenobiotic and endogenous compounds.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit CYP2C9 (B) inhibits CYP2C9
Drug SMILES: CCCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AutoFluor_HEK293_Cell_blue assay is as follows: Changes to fluorescence intensity signals are indicative of the test substance having some physical feature that alters or influences the background fluorescence. The biological focus is none of autofluorescence and the technological target is physical feature.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: I.I.NCCN
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S=c1n(Cc2ccc(cc2)C(=O)NCc2occc2)c(=O)c2c([nH]1)cccc2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(N1CCN(CC1)C(=O)CSc1[nH]c2c(c(=O)n1)cccc2)c1ccc(cc1)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the OT_FXR_FXRSRC1_0480 assay is as follows: Changes to fluorescence intensity signals produced from the protein fragment complementation are indicative of a change in the receptor function and kinetics for the human SRC proto-oncogene, non-receptor tyrosine kinase and nuclear receptor subfamily 1, group H, member 4 [GeneSymbol:SRC & NR1H4 | GeneID:6714 & 9971 | Uniprot_SwissProt_Accession:P12931 & Q96RI1]. The biological focus is gain of protein stabilization and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: Clc1c(c2oc(c(n2)Cn2c3c(oc4c3cccc4)cc2C(OC)=O)C)cccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: Clc1ccc(c2nc(sc2)n2ncc(c2C(F)(F)F)C(O)=O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: M1 muscarinic receptor is a G-protein coupled receptor that is common in exocrine glands and in the central nervous system. It plays a role in cognitive processing, prostate growth, and glandular secretion. An antagonist inhibits the response of a receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not an antagonist for M1 muscarinic receptor (B) is an antagonist for M1 muscarinic receptor
Drug SMILES: Fc1c(Cn2c(N3CC(OC(C3)C)C)nc3n(c(=O)[nH]c(=O)c23)C)cccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_Aromatase_Inhibition assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction involving the key substrate [One-Glo] are indicative of changes in transcriptional gene expression due to modulation of the human cytochrome P450, family 19, subfamily A, polypeptide 1 [GeneSymbol:CYP19A1 | GeneID:1588 | Uniprot_SwissProt_Accession:P11511]. The biological focus is loss of regulation of transcription factor activity and the technological target is enzyme.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S1(=O)(=O)N(C(C(C)C)C(=O)NCc2ccc(OC)cc2)CCC(c2c1cccc2)=C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_M_32_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-M_32, which is used as an internal marker. The biological focus is none of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: N#Cc1cc(Br)c(O)c(Br)c1
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_GR_BLA_Antagonist_ratio assay is as follows: TOX21_GR_BLA_Antagonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to NR3C1 gene(s) using a positive control of Mifepristone The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S(c1n(c2cc(ccc2)C)ccn1)CC(=O)Nc1noc(c1)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CN1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the CLD_CYP2B6_6hr assay is as follows: CLD_CYP2B6_6hr, is one of 16 assay component(s) measured or calculated from the CLD_6hr assay. It is designed to make measurements of mRNA induction, a form of inducible reporter, as detected with chemiluminescence signals by Quantitative Nuclease Protection Assay (qNPA) technology. The biological focus is gain of unknown and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCNC(=O)OCC#CI
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: Clc1ccc(C(=O)Nc2[nH]c3c(n2)cccc3)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S1\C(C(=O)N(CCCC(=O)Nc2ccc(cc2)C(O)=O)C1=S)=C/c1cc2OCOc2cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: Fc1ccc(C(O\N=C(\C2C(C2)c2ccc(OC)cc2)C)=O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the OT_ERa_EREGFP_0120 assay is as follows: Changes to optical microscopy: fluorescence microscopy signals produced from the fluorescent protein induction are indicative of a change in the receptor function and kinetics for the human estrogen receptor 1 [GeneSymbol:ESR1 | GeneID:2099 | Uniprot_SwissProt_Accession:P03372]. The biological focus is gain of regulation of gene expression and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CN=C=S
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O=C(NC(c1ccccc1)c1ccccc1)CN1CCCCCC1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_TR_LUC_GH3_Agonist assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction involving the key substrate [One-Glo] are indicative of changes in transcriptional gene expression due to agonist activity regulated by the human thyroid hormone receptor, alpha and thyroid hormone receptor, beta [GeneSymbol:THRA & THRB | GeneID:7067 & 7068 | Uniprot_SwissProt_Accession:P10827 & P10828]. Thyroid receptor (TR), a nuclear hormone receptor, plays an important role in development, proliferation, differentiation, metabolism, brain function, and cardiovascular system. TR-interacting compounds have been shown to disrupt thyroid homeostasis. The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCC(C)C(=O)OCC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_LUC_MDAKB2_Agonist assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction involving the key substrate [One-Glo] are indicative of changes in transcriptional gene expression due to agonist activity regulated by the human androgen receptor [GeneSymbol:AR | GeneID:367 | Uniprot_SwissProt_Accession:P10275]. The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)CCOC(=O)C=Cc1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(Cc1c(F)cccc1)CCC(O)=O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: OP(=O)(CCCC)CCC(O)=O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p2_ratio assay is as follows: TOX21_p53_BLA_p2_ratio was designed to target transcription factor activity, specifically mapping to TP53 gene(s) using a positive control of Mitomycin C The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: OCC(Cl)CCl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: Brc1cc(c(O)cc1)C(OCC(=O)NNC(=O)c1sccc1)=O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_PPARa_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-PPARa, also known as human peroxisome proliferator-activated receptor alpha [GeneSymbol:PPARA | GeneID:5465 | Uniprot_SwissProt_Accession:Q07869]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_FoxA2_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene FoxA, which is responsive to the endogenous human forkhead box A2 [GeneSymbol:FOXA2 | GeneID:3170 | Uniprot_SwissProt_Accession:Q9Y261]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)=CCO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: O=C(NC(c1ccc(C(C)(C)C)cc1)CC(O)=O)CCCc1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: Fc1c(Oc2c(N)cccc2)c(F)c(F)c(Oc2c(N)cccc2)c1F
Answer:
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(A)
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