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

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

doi:10.26434/chemrxiv.11364884.v2

Biological and Medicinal Chemistry

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

27 January 2020, Version 2

Working Paper

This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

free energy calculations

FEP

drug discovery

compound optimization

benchmark datasets

Computational Chemistry

Supplementary materials

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

Christina E. M. Schindler, Hannah Baumann, Andreas Blum, Dietrich Böse, Hans-Peter Buchstaller, Lars Burgdorf, Daniel Cappel, Eugene Chekler, Paul Czodrowski, Dieter Dorsch, Merveille K. I. Eguida, Bruce Follows, Thomas Fuchß, Ulrich Grädler, Jakub Gunera, Theresa Johnson, Catherine Jorand Lebrun, Srinivasa Karra, Markus Klein, Tim Knehans, Lisa Koetzner, 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 journal article

Journal of Chemical Information and Modeling , Volume 60, Issue 11

Online publication date: Aug 19, 2020