Evolution of Alchemical Free Energy Methods in Drug Discovery-Reference-Cited by-同舟云学术

Evolution of Alchemical Free Energy Methods in Drug Discovery

Published:2020-08-20 Issue:11 Volume:60 Page:5308-5318
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Song Lin Frank¹^ORCID,Merz Kenneth M.¹^ORCID

Affiliation:

1. Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University, 578 S. Shaw Lane, East Lansing, Michigan 48824, United States

Funder

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.0c00547

Reference166 articles.

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

2. The statistical-thermodynamic basis for computation of binding affinities: a critical review

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

4. A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations

5. Frontiers in free-energy calculations of biological systems

Cited by 74 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Atom-economical synthesis, antimicrobial assessment, and molecular dynamics of indole-derived peptidomimetics for improved therapeutic insights;Journal of Molecular Structure;2024-12

2. Free energy calculations in biomolecule-nanomaterial interactions;Frontiers in Physics;2024-09-13

3. Caught between a ROCK and a hard place: current challenges in structure-based drug design;Drug Discovery Today;2024-09

4. From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph‐Based Deep Learning;Advanced Science;2024-08-29

5. Accurate Protein-Ligand Binding Free Energy Estimation by Applying QM/MM Calculations on Multi-Conformers Predicted from a Classical Mining Minima Approach;2024-07-19