-
SARS-CoV-2 main protease non-covalent inhibitor dataset
The SARS-CoV-2 main protease non-covalent inhibitor dataset. -
CSAR NRC-HiQ data set
A dataset of protein-ligand complexes for testing protein-ligand binding prediction models -
CASF-2016 test set
A benchmark dataset for protein-ligand binding free energy prediction -
CrossDocked2020 dataset
CrossDocked2020 dataset contains 22.5 million poses of ligands docked into multiple similar binding pockets across the Protein Data Bank.
