アブストラクト
| Date | October 25, 2012 |
| Speaker | Dr. Didier Rognan, Centre national de la recherche scientifique (CNRS), France |
| Title | Fingerprinting protein cavities and protein-ligand complexes for drug design |
| Abstract |
The combinatorial explosion of bioactivity and structural data on protein-ligand complexes of pharmaceutical interest enable the generation of large matrices to better understand reasons for either fine selectivity or polypharmacology. We herewith present various 1-D fingerprints featuring either druggable cavity attributes or protein-ligand complexes in various drug design scenarios: - predict the structural druggability of any given pocket - predict possible off-targets from binding site similarity calculations - screen a ligand against 3600 targets to get a polypharmacology profile - post-process docking poses by interaction fingerprint similarity compare interaction patterns across the Protein Data Bank to enable scaffold hopping |