most citedPeptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding

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q-bio.BM2025

Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows

Xiangxin Zhou, Yi Xiao, Haowei Lin +7

The dynamic nature of proteins, influenced by ligand interactions, is essential for comprehending protein function and progressing drug discovery. Traditional structure-based drug…