Chris de Graaf

Chris de Graaf performed his Ph.D. research at Vrije Universiteit Amsterdam on computational ligand binding mode and affinity predictions in cytochrome P450 enzymes (2002-2006). As postdoctoral fellow in the Structural Chemogenomics group (Dr. Rognan) at Université de Strasbourg, he 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 obtained an NWO Veni grant to develop a research line in the computational prediction of structural protein–ligand interactions and was appointed assistant professor in the Division Medicinal Chemistry at Vrije Universiteit Amsterdam. In this interdisciplinary research environment, Dr. De Graaf developed chemo/bioinformatics methods to complement synthetic medicinal chemistry and molecular pharmacology programs (publications), including e-science technologies for structure-based polypharmacology prediction (

Since April 2018, Chris de Graaf is Head Computational Chemistry at Heptares Therapeutics (

Chris de Graaf is leader of the 3D-e-Chem project and involved in the development and application of integrated chem/bioinformatics tools and their incorporation in the 3D-e-Chem workflow.