Chris de Graaf
Assistant Professor Computational Medicinal Chemistry, VU University Amsterdam
Chris de Graaf performed his PhD research in the Division Molecular Toxicology (Prof. Dr. Vermeulen) at VU University Amsterdam on computational ligand binding mode and affinity predictions in cytochrome P450 enzymes (2002-2006, cum laude). He then joined the Structural Chemogenomics group (Dr. Rognan) at Université de Strasbourg as post-doctoral fellow and worked in collaboration with AstraZeneca Pharmaceuticals on the development and application of novel G protein-coupled receptor modeling techniques (2006-2008). In 2009 Chris de Graaf was appointed assistant professor in the Division Medicinal Chemistry (Prof. Dr. Leurs) at VU University Amsterdam, where he is currently responsible for the computer-aided drug design research line, complementing synthetic medicinal chemistry (Dr. De Esch) and molecular pharmacology (Prof. Dr. Smit) programs. In 2009 he obtained a Veni grant (NWO) to develop selective and integrative structure-based virtual screening strategies against intended and undesired protein targets
Fragments, Fits, Fingerprints: Structure-based virtual screening for fragment-like GPCR ligands
I will present histamine receptor studies illustrating the problems and possibilities of the in silico prediction of GPCR-ligand interactions: i) The identification of molecular determinants that drive receptor selectivity by linking ligand- and receptor-based experimentally guided modeling studies; ii) The development of virtual screening methods to identify fragment-like GPCR ligands.