Development of High-Content Molecular Libraries for Filling the Gap between Target and Ligand Chemical Spaces

presentation · 13 years ago
by Mireille Krier, Guillaume Bret, Nicolas Foata, Esther Kellenberger, Pascal Muller, Claire Schalon, Jean-Sébastien Surg, Didier Rognan (Université Louis Pasteur)
JChem Base

The recent application of chemoproteomics to rational drug design requires the development of information-rich databases enabling the cross-talk between the two worlds of Ligand and Target spaces. We herewith report several in-house generated datasets which could foster an integrated chemoproteomic approach to ligand design (i) a library of 1.8 million commercially available drug-like compounds ('Bioinfo') already set-up for in silico screening, (ii) a library of 21,400 non-redundant molecular scaffolds ('SBI') generated from the Bioinfo Library, (iii) a collection of 6450 druggable active sites ('sc-PDB') from the Protein DataBank, (iv) a chemoproteomic database applied to human G Protein coupled receptors ('hGPCR-Lig') relying on precise information about 369 human GPCRs and 17,000 GPCR ligands, allowing to prioritize either scaffolds/ligands for user-defined receptors/subfamilies and vice-versa.