Fangyu Liu

This study systematically evaluates the effectiveness of random small perturbations in ligand optimization, finding 11.2% of analogs improved potency by ≥10-fold but often had worse pharmacokinetics.

This paper tests the impact of library size and testing scale on virtual screening by comparing results from 1.7 billion vs. 99 million molecule libraries against AmpC β-lactamase, finding improved hit rates and potency with larger libraries.

The paper uses structure-based virtual screening to identify novel CaSR PAMs with higher potency and reduced side effects compared to existing drugs.