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license: mit |
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configs: |
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- config_name: dataset |
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data_files: "dataset.csv" |
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--- |
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# Description |
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Binding Site Detection predicts , predict whether a protein residue belongs to a small molecule binding cavity. Binding site residues are those within the binding pocket provided by PDBBind. Default metric is Matthew's Correlation. |
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# Splits |
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**Structure type:** PDB |
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The dataset is from [**ProteinShake Building datasets and benchmarks for deep learning on protein structures**](https://papers.nips.cc/paper_files/paper/2023/file/b6167294ed3d6fc61e11e1592ce5cb77-Paper-Datasets_and_Benchmarks.pdf). We use the splits based on 70% structure similarity, with the number of training, validation and test set shown below: |
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- Train: 2368 |
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- Valid: 442 |
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- Test: 464 |
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# Label |
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Classification labels of all residues. |
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0: The protein residue does not belong to a small molecule binding cavity. |
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1: The protein residue belongs to a small molecule binding cavity. |
