Computer-aided drug design

My expertise in computer-aided drug design encompasses a sophisticated array of computational techniques, enabling the rapid identification, evaluation, and optimization of bioactive molecules for diverse protein targets. I have extensive experience in molecular docking and virtual screening, systematically evaluating large chemical libraries to identify promising candidate molecules for further experimental validation and drug development.

Leveraging state-of-the-art alchemical free-energy simulations, I accurately predict ligand-binding affinities and efficiently conduct lead optimization, significantly reducing experimental trial-and-error and accelerating the drug discovery pipeline. This method provides critical insights into ligand-protein interaction energetics, guiding rational design and optimization processes.

My work also includes comprehensive ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions and evaluations, employing traditional cheminformatics tools and predictive modeling approaches. This holistic evaluation ensures that candidate molecules exhibit potent target activity and favorable pharmacokinetic and safety profiles.