Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery
Author:
Affiliation:
1. Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str 65, 88397 Biberach an der Riss, Germany
2. Department of Biochemistry, The University of Oxford, South Parks Road, Oxford OX1 3QU, United Kingdom
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00343
Reference64 articles.
1. Free Energy Methods in Drug Discovery—Introduction
2. Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition
3. Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context
4. 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
5. Mobley, D. L.; Gilson, M. K. Predicting Binding Free Energies: Frontiers and Benchmarks. bioRxiv Preprint, 2016.
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