BiophysicsACS OmegaPeer-reviewed
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…·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.
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