Benchmark set for relative free energy calculations.
Created by Christina Schindler and Daniel Kuhn, Merck KGaA, Darmstadt, Germany.
December 2018
Schindler et al. "Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects" (2020) JCIM. 10.1021/acs.jcim.0c00900
Previously presented at Alchemical Free Energy Workshop 2019 in Goettingen, Germany.
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URL: Google Patents
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