Abstract 1151 AI in the Undergraduate Lab: Molecular Docking Comparisons with AlphaFold vs. Crystal Structure

The advent of AI in structural biology has opened a vast array of possibilities for drug discovery efforts. However, the suitability of de novo models for molecular docking needs to be evaluated for each protein target of interest. Our lab focuses on infectious disease drug discovery against bacterial and parasitic agents. In order to identify small molecule drugs that may work as inhibitors of essential enzymes from these organisms, undergraduate student-researchers in our lab use virtual screening techniques to identify top compounds for further study.