V. Tran-Nguyen

LIT-PCBA

A dataset for virtual screening and machine learning. 15 target sets, 7761 actives and 382674 unique inactives selected from high-confidence PubChem Bioassay data

V. Tran-Nguyen

• Apr 13, 2020 • 1 min read

Fragdock dataset

2376 ligand/protein structures aligned describing 64 different proteins.

C. Jacquemard

• Jul 18, 2019 • 1 min read