Journal of chemical information and modelingMachine LearningMolecular Dynamics SimulationPermeabilityHydrogen BondingSupport Vector Machine
Enhancing Permeability Prediction of Heterobifunctional Degraders Using Machine Learning and Metadynamics-Informed 3D Molecular Descriptors.
Bryant Kim, Robert P Sheridan, Ruibo Zhang, Emilia P Barros, Jennifer Johnston, Li Xiao
Published: 202510.1021/acs.jcim.5c01600
Abstract
Heterobifunctional degraders, a class of targeted protein degraders (TPDs), often occupy beyond-rule-of-five (bRo5) chemical space, where traditional passive permeability models─calibrated on drug-like molecules or peptides and based on topological d…
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