README.md

metadata

license: mit
configs:
  - config_name: dataset
    data_files: dataset.csv

Description

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.

Splits

Structure type: PDB

The dataset is from ProteinShake Building datasets and benchmarks for deep learning on protein structures. We use the splits based on 70% structure similarity, with the number of training, validation and test set shown below:

• Train: 2368
• Valid: 442
• Test: 464

Label

Classification labels of all residues.

0: The protein residue does not belong to a small molecule binding cavity.

1: The protein residue belongs to a small molecule binding cavity.