D. Rognan | Chemogenomics Structural Group

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 …

F. Sindt

• May 22, 2025 • 1 min read

Quality Check

Scripts to analyse the quality of docking poses From Sindt and al. J. Chem. Inf. Model. 2025, 65, 11, 5553–5566

F. Sindt

• May 22, 2025 • 1 min read

SpaceDock

SpaceDock is a straightforward and rapid computational approach designed to screen virtually 'ultra-large' synthetically accessible chemical libraries. It first requires docking …

F. Sindt

• Feb 13, 2024 • 1 min read

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 …

M. Eguida

• Sep 1, 2023 • 1 min read

PDBbind dataset 19

In-house curated input files (protein, ligand) of the PDBbind v.2019 dataset. From Volkov et al. J. Med. Chem. 2022, 65, 11, 7946–7958

M. Volkov

• Sep 1, 2022 • 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

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

F. Da Silva

• Oct 11, 2019 • 1 min read

Fragdock dataset

2376 ligand/protein structures aligned describing 64 different proteins.

C. Jacquemard

• Jul 18, 2019 • 1 min read

SiteAlign

A method to measure distances between druggable protein cavities

C. Schalon

• Oct 11, 2017 • 1 min read

IChem

IChem is a suite of tools for detecting and comparing molecular objects (proteins, ligand-binding cavities, ligands, protein–ligand and protein–protein complexes)

F. Da Silva

• Oct 11, 2017 • 1 min read