Hongtao Zhao

The paper improves Thompson sampling for screening large chemical libraries by introducing a warmup routine and roulette wheel selection, achieving 100% recovery with 0.1% sampling.

This study challenges the exclusion of plasma protein binding from drug design optimization by showing it can enhance efficacy and safety through clearance-dependent strategies.

The paper develops an enhanced Free-Wilson QSAR model for R-group exploration using atom-centric pharmacophoric features, showing good predictivity across 12 datasets.

The paper introduces a method for efficiently sampling PROTAC-induced ternary complexes, validated on 40 co-crystallized structures with high accuracy and speed.

The paper analyzes conformational dynamics in PROTAC-induced protein degradation using crystal structures and mathematical modeling, finding that ternary complex rigidity does not enhance degradation and that salt bridges may improve efficiency.