A Large-Scale Test of Free-Energy Simulation Estimates of Protein–Ligand Binding Affinities
Author:
Affiliation:
1. Department of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden
2. Chemistry, University of Southampton, Highfield, SO17 1BJ, Southampton, United Kingdom
Funder
Knut och Alice Wallenbergs Stiftelse
Vetenskapsrådet
Forskarskolan i Läkemedelsvetenskap, Lunds universitet
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/ci5004027
Reference74 articles.
1. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
2. Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein
3. Efficient Drug Lead Discovery and Optimization
4. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
5. Towards Predictive Ligand Design With Free-Energy Based Computational Methods?
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