Precise Binding Free Energy Calculations for Multiple Molecules Using an Optimal Measurement Network of Pairwise Differences
Author:
Affiliation:
1. Silicon Therapeutics, Suzhou, Jiangsu 215000, China
2. Roivant Sciences, Boston, Massachusetts 02210, United States
3. Silicon Therapeutics, Boston, Massachusetts 02210, United States
4. Roivant Sciences, New York, New York 10036, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00703
Reference56 articles.
1. Alchemical free energy methods for drug discovery: progress and challenges
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4. Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
5. Evolution of Alchemical Free Energy Methods in Drug Discovery
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