Protein-ligand binding - Groups

SARS-CoV-2 main protease non-covalent inhibitor dataset

The SARS-CoV-2 main protease non-covalent inhibitor dataset.
- Dataset
- JSON
CSAR NRC-HiQ data set

A dataset of protein-ligand complexes for testing protein-ligand binding prediction models
- Dataset
- JSON
CASF-2016 test set

A benchmark dataset for protein-ligand binding free energy prediction
- Dataset
- JSON
HIV

The HIV dataset contains experimental inhibition results for 41127 molecules.
- Dataset
- JSON
BACE

The BACE dataset contains experimental binary inhibition labels for 1547 small-molecule inhibitors.
- Dataset
- JSON
BindingDB

The dataset is used for compound-protein binding affinity prediction, and it contains 218,615 compound-protein pairs.
- Dataset
- JSON

6 datasets found