Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories-Reference-Cited by-同舟云学术

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

Published:2022-04-14 Issue:8 Volume:62 Page:1891-1904
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Zhang She¹^ORCID,Thompson Jeff P.¹^ORCID,Xia Junchao¹,Bogetti Anthony T.²^ORCID,York Forrest¹,Skillman A. Geoffrey¹,Chong Lillian T.²^ORCID,LeBard David N.¹^ORCID

Affiliation:

1. OpenEye Scientific, Santa Fe, New Mexico 87508, United States

2. Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States

Funder

University of Pittsburgh

National Institute of General Medical Sciences

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.1c01540

Reference74 articles.

1. Screening for human ADME/Tox drug properties in drug discovery

2. Carrier-mediated cellular uptake of pharmaceutical drugs: an exception or the rule?

3. Selective permeability of gap junction channels

4. Connexin channel permeability to cytoplasmic molecules

5. Highly predictive and interpretable models for PAMPA permeability

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