ESR13: Martijn Bemelmans
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Host Organization
Computational Chemistry Janssen Pharmaceutica NV Supervisors Dr. Vineet Pande Dr. Herman van Vlijmen 
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Validation and prospective application of allosteric binding site detection and ligand identification Utilizing a combination of physics-based, statistical, and machine learning approaches to develop novel computational methods to identify small molecule allosteric modulators and allosteric binding sites for proteins of therapeutic interest.
Brief Scientific Bio During my bachelor’s degree in Bio-Pharmaceutical Sciences at Leiden University (the Netherlands), I gained my first experience in computational drug discovery. In my thesis project, I applied docking to virtually screen compounds for a newly uncovered intracellular allosteric binding site in C-C chemokine receptor 2. Subsequently, I joined the master’s program in Bio-Pharmaceutical Sciences at Leiden University, during which I performed 2 thesis projects. The first was in Leiden, where I spent 9 months working on developing a computational methodology covering machine learning and docking approaches to predict polypharmacology among G protein-coupled receptors. The second project was at Uppsala University (Sweden), where I spent 6 months on applying molecular dynamics and free energy perturbation calculations to guide the design of an A2A adenosine receptor-selective compound based on an in-house A2BAR-selective compound. After graduating with highest honors, I spent 9 months at the Technical University of Munich (Germany) as a visiting student before joining Janssen (Belgium) in November 2021 as an ESR in the ALLODD project. |
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This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 956314.
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