TY - RPRT TI - Structure-Kinetic Relationship for Drug Design Revealed by PLS Model with Retrosynthesis-Based Pre-trained Molecular Representation and Molecular Dynamics Simulation AU - Zhou, F. AU - Yin, S. AU - Xiao, Y. AU - Lin, Z. AU - Fu, W. AU - zhang, y. PY - 2022 DO - 10.1101/2022.11.28.518282 UR - https://www.biorxiv.org/content/10.1101/2022.11.28.518282v1 ID - 10.1101/2022.11.28.518282 ER -