Assessment of Binding Affinity via Alchemical Free-Energy Calculations
Author:
Affiliation:
1. Cresset, New Cambridge House, Bassingbourn Road, Litlington SG8 0SS, Cambridgeshire, U.K.
2. EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K.
Funder
Engineering and Physical Sciences Research Council
Innovate UK
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.0c00165
Reference73 articles.
1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
2. Predicting Binding Free Energies: Frontiers and Benchmarks
3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
4. Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
5. Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders
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