Ligand Entropy Is Hard but Should Not Be Ignored-Reference-Cited by-同舟云学术

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Ligand Entropy Is Hard but Should Not Be Ignored

Published:2020-10-14 Issue:10 Volume:60 Page:4421-4423
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Winkler David A.¹²³⁴^ORCID

Affiliation:

1. La Trobe University, Kingsbury Drive, Bundoora 3042, Australia

2. Monash Institute of Pharmaceutical Sciences, Monash University, Parkville 3052, Australia

3. School of Pharmacy, University of Nottingham, Nottingham NG7 2RD, United Kingdom

4. CSIRO Data61, Pullenvale 4069, Australia

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.0c01146

Reference16 articles.

1. Ultra-large library docking for discovering new chemotypes

2. Exploring the Effectiveness of Binding Free Energy Calculations

3. Accurate calculation of the absolute free energy of binding for drug molecules

4. Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations

5. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

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