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Large scale benchmarking the prospective accuracy of protein-ligand free energy calculations
2020
Zenodo
This presentation was given at the German Conference on Cheminformatics, November 3 2020. Free energy simulations are rapidly becoming a key component to the drug design process to estimate the binding affinities of drug candidates to protein targets and prioritize syntheses. There have been significant efforts over the years to improve methods and parameters for free energy calculations. In particular, the Open Force Field initiative [1] develops tools and infrastructure to build high accuracy
doi:10.5281/zenodo.4674370
fatcat:7oughyjuhbh35n5s4qjwkvcszq