Biocomputational Chemistry for Drug Innovation

Research profile

Prof. Iwan de Esch

Drug Design & Synthesis explores fundamental aspects of ligand-protein binding (including binding kinetics and binding thermodynamics) and uses the obtained insights to more efficiently design biologically active compounds and drug candidates. For this, the group makes extensive use of Computer-Aided Drug Design (CADD) approaches and structural biology insights. New ligands are designed and synthesized in the organic chemistry laboratories that are equipped with state-of-the-art synthesis equipment and all the necessary analytical chemistry tools. The group is developing and using Fragment-Based Drug Design (FBDD) approaches as this represents an exciting, highly efficient and design-intensive approach that can be applied to many different molecular targets. Targets include, amongst others, GPCRs, PDEs, AChBP and LGICs, protein-protein interactions, kinases and others. Next to hit finding, the group has ample experience in hit and lead optimization that results in pre-clinical drug candidates that are studied in various disease models. Next to being heavily involved in research, teaching and valorization activities, Prof. de Esch is currently Head of Department of Chemistry & Pharmaceutical Sciences.