RComplex Level 0

Résumé fourni par la source

Level 0 of the RComplex database: 48,222 experimentally determined protein–ligand complexes retrieved from the Protein Data Bank (PDB). RComplex builds on these crystal structures by integrating bioactivity data from ChEMBL, PubChem, and GOSTAR, assigning active compounds to three confidence levels according to their structural relationship to the co-crystallized ligand of the corresponding PDB entry:Level 0 — the co-crystallized ligand itself (highest structural certainty)Level 1 — compounds with overall structural similarity *and* substructure overlapLevel 2 — compounds meeting overall structural similarity onlyThis directory contains Level 0 only. The complete database holds ~3.7 million protein-ligand complex structures.Here is the command for extracting compressed archives: tar -xJf RComplex_Level0.tar.xz

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.