Protocol for Membrane Permeability Prediction of Cyclic Peptides using Descriptors Obtained from Extended Ensemble Molecular Dynamics Simulations and Chemical Structures
Masatake Sugita, Yudai Noso, Jianan Li, Takuya Fujie, Keisuke Yanagisawa, Yutaka Akiyama
The paper develops a machine learning protocol to predict cyclic peptide membrane permeability using 3D descriptors from MD simulations and 2D chemical descriptors, achieving R = 0.77 and RMSE = 0.62 on training data.
ACS Omega · Jun 30, 2026Peer-reviewedBiophysics