3D-e-Chem

Improving clinical efficacy of drug molecules

Efficient exploitation of the massive amount of modern-day life science data

Efficient exploitation of the massive amount of modern-day life science data

Many new protein targets have been discovered recently and it has been shown that clinical efficacy is often the result of polypharmacological action of drug molecules (the interaction with more than one protein target). But exploitation of this insight is hampered because we can not efficiently integrate large volumes of heterogeneous data from different disciplines. The data needs to be properly integrated in order to extract useful information that is manageable and applicable in various life science disciplines. This project will develop technologies to improve the integration of ligand and protein data for structure-based prediction of protein-ligand selectivity and polypharmacology.

Image: Anthony Kelly

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Project team

Project Leader Dr. Chris de Graaf

Dr. Chris de Graaf is assistant professor in the Division of Medicinal Chemistry at VU University. Currently, he is responsible for the computer-aided drug design research line, complementing the synthetic medicinal chemistry and molecular pharmacology programs.

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eScience Research Engineer Ing. Stefan Verhoeven

Stefan is specialized in software development for life science projects.

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