Structure-Kinetic Relationship for Drug Design Revealed by PLS Model with Retrosynthesis-Based Pre-trained Molecular Representation and Molecular Dynamics Simulation
F. Zhou, S. Yin, Y. Xiao…·y. zhang
This paper develops a PLS model combining retrosynthesis-based molecular representations and MD simulations to predict koff values for HSP90 inhibitors, showing high correlation with experimental data.