CrossDocked2020: Datasets Processed by ResGen Research

The initial data set contains more than 22 million protein-ligand pairs.,To ensure that the sequence similarity between the training set and the test set is less than 40%, the researchers screened and obtained about 100,000 protein-small molecule pairs, and the test set contained 100 protein pockets.

This dataset can be used for protein-small molecule interaction studies, especially for evaluating the binding ability of molecules to protein pockets.