Phuong T. Nguyen

An artificial intelligence accelerated virtual screening platform for drug discovery

The paper develops RosettaVS, an AI-accelerated virtual screening platform that identifies drug candidates with high binding affinity across two targets, achieving a 14% and 44% hit rate in under seven days.

Towards high-resolution modeling of small molecule-ion channel interactions

This study evaluates two ligand docking methods for ion channel complexes, finding they can sample near-native poses but struggle to consistently identify them as top-scoring models.

Ensuring scientific reproducibility in bio-macromolecular modeling via extensive, automated benchmarks

The paper presents a framework for ensuring reproducibility in bio-macromolecular modeling through automated benchmarks and a test server, demonstrating its utility for Rosetta and other tools.