Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules-Reference-Cited by-同舟云学术

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules

Published:2018-12-12 Issue:1 Volume:59 Page:236-244
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Dickson Callum J.¹^ORCID,Hornak Viktor¹,Bednarczyk Dallas²,Duca Jose S.¹

Affiliation:

1. Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States

2. PK Sciences, Novartis Institutes for BioMedical Research, 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States

Funder

Novartis

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00744

Reference55 articles.

1. Permeation of Small Molecules through a Lipid Bilayer: A Computer Simulation Study

2. A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

3. Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

4. Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

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