Anthony M. Baudino

Machine Learning Integrated Designing and Screening of 8-Hydroxyquinoline Based Metallo-β-Lactamase Inhibitors

The rapid emergence of metallo-b-lactamase-mediated antibiotic resistance has created an urgent need for new inhibitor discovery strategies. In this work, a machine-learning-guided workflow was developed to generate and prioritize potential inhibitors targeting NDM-1. A SMILES-based variational autoencoder was first pr...