ESR13: Martijn Bemelmans
Janssen Pharmaceutica NV
Dr. Vineet Pande
Dr. Herman van Vlijmen
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.