Structure-Kinetic Relationship for Drug Design Revealed by PLS Model with Retrosynthesis-Based Pre-trained Molecular Representation and Molecular Dynamics Simulation https://www.biorxiv.org/content/10.1101/2022.11.28.518282v1?med=mas
Structure-Kinetic Relationship for Drug Design Revealed by PLS Model with Retrosynthesis-Based Pre-trained Molecular Representation and Molecular Dynamics Simulation https://www.biorxiv.org/content/10.1101/2022.11.28.518282v1?med=mas