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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

preprint
revised on 25.01.2020 and posted on 27.01.2020 by Christina Schindler, Hannah Baumann, Andreas Blum, Dietrich Böse, Hans-Peter Buchstaller, Lars Burgdorf, Daniel Cappel, Eugene Chekler, Paul Czodrowski, Dieter Dorsch, Merveille Eguida, Bruce Follows, Thomas Fuchß, Ulrich Grädler, Jakub Gunera, Theresa Johnson, Catherine Jorand Lebrun, Srinivasa Karra, Markus Klein, Lisa Kötzner, Tim Knehans, Mireille Krier, Matthias Leiendecker, Birgitta Leuthner, Liwei Li, Igor Mochalkin, Djordje Musil, Constantin Neagu, Friedrich Rippmann, Kai Schiemann, Robert Schulz, Thomas Steinbrecher, Eva-Maria Tanzer, Andrea Unzue Lopez, Ariele Viacava Follis, Ansgar Wegener, Daniel Kuhn
Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.

History

Email Address of Submitting Author

christina.schindler@merckgroup.com

Institution

Merck KGaA, Darmstadt, Germany

Country

Germany

ORCID For Submitting Author

0000-0002-8980-048X

Declaration of Conflict of Interest

Daniel Cappel, Tim Knehans and Thomas Steinbrecher are employees of Schrödinger GmbH.

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in Journal of Chemical Information and Modeling

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