Bo Yang

StructureSAFE is a chemical language model that combines protein structure and evolutionary information with molecular representations to improve hit identification and lead optimization, achieving state-of-the-art performance in chemical plausibility and binding affinity prediction.

This paper introduces a progressive backmapping framework to reconstruct all-atom protein structures from highly coarse-grained models, achieving high accuracy across multiple resolutions and complex assemblies.

This paper introduces two metrics to evaluate the chemical plausibility of molecules generated by structure-based generative algorithms and compares them to virtual screening hits for three protein targets.

This study identifies lipid binding sites on PAC1R using simulations, showing cholesterol and GM3 interact with the receptor in multiple domains, potentially influencing its activation.