Data-driven generation of perturbation networks for relative binding free energy calculations
Author:
Affiliation:
1. EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK
2. Cresset Group, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK
Abstract
Funder
Engineering and Physical Sciences Research Council
Publisher
Royal Society of Chemistry (RSC)
Link
http://pubs.rsc.org/en/content/articlepdf/2022/DD/D2DD00083K
Reference61 articles.
1. Novel Directions in Free Energy Methods and Applications
2. Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
4. A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors
5. Alchemical absolute protein–ligand binding free energies for drug design
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