This project received an MICDE Catalyst Grant in Spring 2020.
Structure-based drug discovery involves exploring chemical space in search of novel compounds that are likely to bind to and modulate the activity of a biomolecular drug target. There is an urgent need for efficient strategies for exploring chemical space, conditioned by the target’s unique biophysical properties. In this project, researchers will use a structure-aware approach that combines generative artificial intelligence models and molecular docking to rapidly explore chemical space and generate target-specific virtual libraries. Such target-specific virtual libraries will likely contain compounds that medicinal chemists can use as starting points for developing novel drug candidates.