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Computer-Aided Drug Design

Designing small molecules that target systems.

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Antibiotic resistance is outpacing the development of new drugs, and many of the most promising bacterial targets have only recently become structurally tractable. My work builds automated virtual screening pipelines that take a protein structure and a large compound library and return a testable shortlist: docking at scale on HPC clusters, then triage by predicted affinity, chemical diversity, and commercial availability. Each pipeline is released as a documented, reproducible Python package so that screens can be audited, rerun, and redirected at new targets as structures become available.