Quality Check
Scripts to analyse the quality of docking poses From Sindt and al. J. Chem. Inf. Model. 2025, 65, 11, 5553–5566
Software
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 …
SpaceDock
SpaceDock is a straightforward and rapid computational approach designed to screen virtually 'ultra-large' synthetically accessible chemical libraries. It first requires docking …
ProCare
ProCare is a point cloud registration approach to align protein cavities decribed by an ensemble of 3D points. Each point is labelled with one of eight pharmacophoric features …
OCSVM-ADRB2
A new method based on the conformational dynamics of a single protein–ligand reference complex to improve the biased selection of ligands with specific pharmacological properties …
IChem
IChem is a suite of tools for detecting and comparing molecular objects (proteins, ligand-binding cavities, ligands, protein–ligand and protein–protein complexes)
SiteAlign
A method to measure distances between druggable protein cavities