Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations-Reference-Cited by-同舟云学术

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations

Published:2020-01-28 Issue:3 Volume:60 Page:1432-1444
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Cappel Daniel¹^ORCID,Jerome Steven²,Hessler Gerhard³,Matter Hans³

Affiliation:

1. Schrödinger GmbH, Q7 23, 68161 Mannheim, Germany

2. Schrödinger Inc., 120 West 45th Street, New York, New York 10036, United States

3. Integrated Drug Discovery (IDD), Synthetic Molecular Design, Sanofi-Aventis Deutschland GmbH, Building G838, Industriepark Höchst, 65926 Frankfurt am Main, Germany

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.9b01118

Reference67 articles.

1. Alchemical free energy methods for drug discovery: progress and challenges

2. Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context

3. Practical Aspects of Free-Energy Calculations: A Review

4. Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry

5. Guidelines for the analysis of free energy calculations

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