Development of high-content and focused libraries to improve the development of new active compounds in the framework of the rational drug discovery

poster · 16 years ago
by Nicolas Foata (Laboratoire de Pharmacochimie de la Communication Cellulaire)
JChem Base

Nowadays, new communication and information technologies give access to an important quantity of specific data. However, in chemoinformatics, such data are often too generic, focused on a single application field and not suited to a precise problem. Consequently, we generated and conceived several databases allowing the crossing of miscellaneous information. The first one called “Bioinfo”, is a library of 1.8 million commercially available drug-like compounds that can be use in the framework of the in silico ligand-based drug design. The second one named "screening-Protein Data Bank" (sc-PDB) is a collection of 6415 druggable binding sites from proteins whose x-ray structure has been deposited in the Protein Data Bank (PDB). The last one, “human G-Protein Coupled Receptors & ligands” (hGPCR-lig), is a collection of human GPCR (369) and their ligands (+17000), also classified according to the diversity of receptor binding sites and their ligands, respectively.