A machine-learning-assisted study of the permeability of small drug-like molecules across lipid membranes
Author:
Affiliation:
1. Department of Mechanical Engineering and Polymer Program
2. Institute of Materials Science
3. University of Connecticut
4. Storrs
5. USA
Abstract
Machine-learning models enable important substructure detection and property prediction for drug–membrane interactions.
Funder
National Science Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03243C
Reference61 articles.
1. J. K. Seydel and M.Wiese , Drug-membrane interactions: analysis, drug distribution, modeling , John Wiley & Sons , 2009 , vol. 15
2. Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds
3. Molecular Dynamics Simulations of Membrane Permeability
4. Permeability of membranes in the liquid ordered and liquid disordered phases
5. Transport of a graphene nanosheet sandwiched inside cell membranes
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