4 datasets found

The MOSES dataset is a large dataset of molecules, and the HIV dataset is a subset of the MOSES dataset containing 41127 molecules.

The LIT-PCBA dataset contains experimentally confirmed active and inactive compounds for 15 targets.

Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery....

The dataset used in the paper is the Ligand-Based Virtual Screening dataset, which is a large-scale dataset for virtual screening.