Brussels Metropolitan Area
Computational medicinal chemist working for over 3 years at the Oxford drug discovery institute. I have been involved in numerous projects of the institute spanning several protein classes and project stages and acting as the chemistry team leader on one of these projects. Expertise covers areas such as property prediction (QSPR), docking, pharmacophore modelling, molecular dynamics, DFT calculations,... In order to assist our need to evaluate potential targets for druggability/tractability assessment, I developed a tool (TargetDB - see GitHub page) to aggregate data and allow systematic comparison of numerous targets. I also perform several data mining tasks for the exploratory projects of the institute using several data sources (-omics) and analysis techniques (pathway, graph theory). On top of these, I am also responsible for the implementation, development, and maintenance of our data management platform (Dotmatics) to ensure integrity and integration of internal and external data.
- Lead and mentor a team of 3 scientists, managing priorities, resources, and professional development. - Oversee collaborations with multiple external partners (CROs and consultants) to advance critical projects. - Drive strategic direction and cross-functional collaboration on more than 15 therapeutic projects across 3 disease areas. - Provide modeling expertise, including virtual screening and free energy calculations, to support structure-based drug design for 3 projects. - Develop expertise across diverse modalities, including small molecules, covalent inhibitors, and macrocycles.
• Provide modelling support to therapeutic projects (Structure/Ligand-based, Homology modelling, Molecular Dynamics) • Analysis of in-house CryoEM structures in collaboration with structural biologists • Interacting with various stakeholders in research projects • Design and strategy for the purchase of a new screening library • Creation of a website containing various chemoinformatic tools including machine learning models of in-house activity endpoints as well as ADME models based on public data • Implementation of HTS protocols and data analysis workflows • Setting up internal structure prediction capabilities(AlphaFold2) • Writing code to integrate our LIMS data in our collaborative design tool • Provided support for the evaluation of prospective targets • Establishing team strategy for LIMS improvement
- Provide computational chemistry expertise to different projects - Target assessment and prioritisation - System administrator and data management of our data storage platform (Dotmatics) Key Achievement - Development of an automated target assessment tool (TargetDB)
- Computer-guided drug design of small molecules inhibitors for different targets involved in neurodegeneration, cancer and brain disorders. - Virtual screening for the discovery of new molecular scaffold for the inhibition of Fibroblast activation protein (FAP) - Docking studies for the identification of new agonists/antagonists of ionotropic glutamate receptors (iGluRs) - Optimization of docking scoring function for CYP oxidation metabolites prediction =========================================================================== - Supervision of a team of graduate and undergraduate students
Title: Combining computational chemistry, synthesis and enzymology for the design of covalent inhibitors applied to prolyl oligopeptidase inhibition Description: Design and characterization of covalent inhibitors present a real challenge in medicinal chemistry. Through the use of our in-house software, we designed new covalent inhibitors of the prolyl oligopeptidase, an enzyme involved in neurodegenerative disorders and cancer invasion. Once the synthesis has been completed, we designed and developed a series of in-vitro assays in order to properly characterize the binding affinity and binding kinetics of covalent inhibitors. Main accomplishments : - Identification through virtual screening of potent inhibitors of Prolyl oligopeptidase (POP) - Design and optimization through computer guided structure-based drug design of two different chemical series of potent inhibitors of POP - Synthesis of three distinct chemical series - Expression and purification of POP - Biological evaluation of our inhibitors against POP (Affinity assays and binding kinetics)