Braine-l’Alleud, Walloon Region, Belgium
Experienced Computational Chemist with a PhD in computational structure-based ligand discovery and extensive knowledge in CADD, molecular modeling, and protein-ligand as well as protein-protein interactions, computational chemistry, crystallographic fragment screening, and FBLD.
- Conceptualized and implemented Python server-client interface for Fast Fragment & Compound Screening (FFCS, www.github.com/HeidiProject) - Developed, coded, and applied fragment-guided CADD approach - Established and managed collaboration with ChemSpace, selecting 5000 pharmacophore-diverse fragment starting points into REAL Space, with crystallization and validation by FFCS initiated
- Led enhancement of affinity, selectivity, and ADME in three Hit2Lead and Lead Optimization projects - Initiated discovery of new crystallographic fragment binders for SARS-CoV-2 3CLpro - Directed Compound Library Committee and acquired 60k HTS compounds per year - Invented surrogate protein crystallography, identifying active conformations and using these to successfully guide lead optimization
- Created F2X, a 3D pharmacophore-diverse 1100 fragment library with up to 40% hit rate - Conceptualized and implemented FBLD hit expansion workflows in use at the crystallographic fragment screening service facility Frag4Lead at BESSY II - Developed millimolar fragments hits into low micromolar binders in multiple projects
"Predicting and Exploiting the Determinants of Protein/Protein Interactions to Identify Low-Molecular Inhibitors of RUNX1-ETO Tetramerization" - Honors (summa cum laude) and GDCh Medicinal Chemistry Award 2016 - Pioneered approach to find druggable sites and inhibitors in protein interfaces by MD and free energy calculation, in continued use and finding novel starting points in various projects - Identified and patented in vivo active first-in-class inhibitors of AML-related RUNX1-ETO - Developed pipeline to identify tailored peptidic and peptidomimetic inhibitors and contributed to designing enzymes with reversed stereoselectivity