Ultra-large virtual screening hit (ULVSH) dataset
Input files (protein, active site, docking poses) of the ULVSH dataset. Two directories (raw, minimized) for raw and minimized docking poses From Sindt and al. Journal of Chemical …
Quality Check
Scripts to analyse the quality of docking poses From Sindt and al. J. Chem. Inf. Model. 2025, 65, 11, 5553–5566
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 …
PPIome datasets
Druggable cavities/Ligands at and nearby protein-protein interfaces from the Protein Data Bank. da Silva et al. J Med Chem, 60, 4263-4273, 2019