Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

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Authors: Christina Athanasiou, Sofia Vasilakaki, Dimitris Dellis, Zoe Cournia

Journal title: Journal of Computer-Aided Molecular Design

Journal number: 32/1

Journal publisher: Kluwer Academic Publishers

Published year: 2018

Published pages: 21-44

DOI identifier: 10.1007/s10822-017-0075-9

ISSN: 0920-654X