C. Jacquemard | Chemogenomics Structural Group

LIT-AlphaFold

A new prediction pipeline called LIT-AlphaFold was developed to study the effects of template and multiple sequence alignment parameters on the results of AlphaFold and …

L. Urvas

• May 29, 2024 • 1 min read

GTMFrag

59270 scaffold from an inventory of commercial fragment libraries. Revillo and al. RSC Med. Chem., 2022,13, 300-310

J. Revillo Imbernon

• Dec 24, 2021 • 1 min read

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