Pose Classification Using Three-Dimensional Atomic Structure-Based Neural Networks Applied to Ion Channel–Ligand Docking-Reference-Cited by-同舟云学术

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Pose Classification Using Three-Dimensional Atomic Structure-Based Neural Networks Applied to Ion Channel–Ligand Docking

Published:2022-04-21 Issue:10 Volume:62 Page:2301-2315
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Shim Heesung¹^ORCID,Kim Hyojin²^ORCID,Allen Jonathan E.³^ORCID,Wulff Heike¹^ORCID

Affiliation:

1. Department of Pharmacology, University of California, Davis, California 95616, United States

2. Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, California 94550, United States

3. Global Security Computing Applications Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States

Funder

U.S. Department of Defense

CounterACT Program, National Institutes of Health Office of the Director

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.1c01510

Reference52 articles.

1. Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline

2. Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation

3. Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor

4. MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening

5. Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges

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