Predicting Activity Cliffs with Free-Energy Perturbation

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Authors: Laura Pérez-Benito, Nil Casajuana-Martin, Mireia Jiménez-Rosés, Herman van Vlijmen, Gary Tresadern

Journal title: Journal of Chemical Theory and Computation

Journal number: 15/3

Journal publisher: American Chemical Society

Published year: 2019

Published pages: 1884-1895

DOI identifier: 10.1021/acs.jctc.8b01290

ISSN: 1549-9618