Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories

[Image: see text] Passive permeability of a drug-like molecule is a critical property assayed early in a drug discovery campaign that informs a medicinal chemist how well a compound can traverse biological membranes, such as gastrointestinal epithelial or restrictive organ barriers, so it can perfor...

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Detalles Bibliográficos
Autores principales: Zhang, She, Thompson, Jeff P., Xia, Junchao, Bogetti, Anthony T., York, Forrest, Skillman, A. Geoffrey, Chong, Lillian T., LeBard, David N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9044451/
https://www.ncbi.nlm.nih.gov/pubmed/35421313
http://dx.doi.org/10.1021/acs.jcim.1c01540

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