Yutong Shi

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 compares traditional and AlphaFold 3 methods for predicting 3D structures of small ssDNAs, finding AF3 more accurate but with limitations for complex motifs.