Computational medicinal chemistry group

Chris de Graaf

last update: April 2015

Piet Mondriaan - Boogie-Woogie







Dr. Chris de Graaf

Chris de Graaf performed his PhD research in the Division Molecular Toxicology 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 at VU University Amsterdam. In this interdisciplinary research environment Dr. De Graaf and his team have developed several in silico modeling methods that steer synthetic medicinal chemistry and molecular pharmacology programs. In 2009 he obtained a Veni grant (NWO) to develop a research line in the computational prediction of protein-ligand interactions. Chris is supervisor/co-protomor and teacher of B.Sc., M.Sc., and PhD students in his role as assistant professor at VU University Amsterdam. Dr. De Graaf has recently been appointed vice chair of the COST Action CM1207 GLISTEN to oversee the planning, implementation and coordination of this European G Protein-Coupled Receptor research network.

Postdoctoral fellows

Dr. Albert J. Kooistra

Joined in 2010, TI Pharma GPCR Forum (PhD project, 2010-2014)
NWO TOP-PUNT (PostDoc project, from 2014).

PhD Thesis (2015)

Cheminformatics, structural chemogenomics, computational medicinal chemistry

Albert Kooijstra

Dr. Marton Vass

Joined in 2015, NLeSC/NWO 3D-e-Chem project

Medicinal eChemistry: Polypharmacological action of drug molecules on multiple protein targets

Marton Vass

PhD students

M.Sc. Shanliang Sun

Joined in 2014, CSC

Chemokine receptor modeling.

Shanliang Sun

M.Sc. George Kanev

Joined in 2014, AAA Data Science

Integration of Phenotypic Drug Efficacy and Molecular Chemogenomics Data.

George Kanev

M.Sc. Marta Segura Arimont

Joined in 2015, H2020-ETN:ONCORNET.

In silico guided identification of molecular determinants for modulation of CXCR4 and CXCR7.


M.Sc. Julian Zachmann

2013, PhD student Universitat Autonoma de Barcelona (ES).

Structure-based discovery of allosteric GPCR modulators.

Julian Zachmann

M.Sc. Sabina Smusz

2015, PhD student Polish Academy of Sciences (PL), ETIUDA grant.

Cheminformatics tool development.

Sabina Smusz

M.Sc. David Bajusz

2015, PhD student Hungarian Academy of Sciences Budapest (HU), STSM COST Action GLISTEN (CM1207).

Structure-based histamine receptor ligand design.

Dr. Tina Ritschel

2015, Assistant Professor CMBI, Radboudumc (NL).

Group Leader Computational Discovery and Design CMBI (co-PI 3D-e-Chem).

Ir. Stefan Verhoeven

2015, eScience Engineer Netherlands eScience Center (NL).

eScience Engineer NLeSC (collaborator 3D-e-Chem).

MSc students

B.Sc. Lindsey Burggraaff

Joined in 2014

Development structure-based virtual screening methods.

Former members

M.Sc. Chimed Jansen

PhD student (2009-2015), TI Pharma.

Design and synthesis of Phosphodiesterase (PDE) inhibitors for Trypanosomiasis and Leishmaniasis.

Chimed Jansen

M.Sc. Sabine Schultes

PhD student (2009-2013) Medicinal Chemistry VUA
Boehringer-Ingelheim Vienna.

Computational medicinal chemistry approaches in drug discovery.

Sabine Schultes

Dr. Enade P. Istyastono

PhD student (2008-2012), Medicinal Chemistry VUA.

Computational studies of Histamine H4-ligand interactions.

Currently Chairperson of the Center for Environmental Studies at Sanata Dharma University (Indonesia).

Enade Istyastono

Dr. Ir. Luc Roumen

Post-Doc (2008-2013), EU-FP7 Flucure and TI Pharma GPCR Forum.

In silico prediction of protein-ligand interactions.

Currently Software Engineer at ASML Focus.

Luc Roumen

Dr. Francesco Sirci

PhD internships in 2010 and 2011 University Perugia (IT).

Pharmacophore modeling, 3D-QSAR, ligand- and protein-based VS.

Currently Postdoctoral Research Fellow presso Telethon Institute of Genetics and Medicines (Tigem).

Francesco Sirci

Dr. Daphné Truan

Visiting scientist (2012-2013), research associate
SNFS fellow University of Cambridge (UK).

SBDD of protein-protein interaction modulators.

Currently Subunit Vaccine Designer at Janssen Infectious Diseases and Vaccines.

Daphne Truan

2012© Daphné Truan