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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Authors
Unzue Lopez Andrea
Blum Andreas
+35 more
Wegener Ansgar
Viacava Follis Ariele
Leuthner Birgitta
Follows Bruce
Jorand Lebrun Catherine
Schindler Christina
Neagu Constantin
Cappel Daniel
Kuhn Daniel
Dorsch Dieter
Böse Dietrich
Musil Djordje
Chekler Eugene
Tanzer Eva-Maria
Rippmann Friedrich
Baumann Hannah
Buchstaller Hans-Peter
Mochalkin Igor
Gunera Jakub
Schiemann Kai
Burgdorf Lars
Kötzner Lisa
Li Liwei
Klein Markus
Leiendecker Matthias
Eguida Merveille
Krier Mireille
Czodrowski Paul
Schulz Robert
Karra Srinivasa
Johnson Theresa
Fuchß Thomas
Steinbrecher Thomas
Knehans Tim
Grädler Ulrich
Publication date
27 January 2020
Publisher
Doi
Cite
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.<br /
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Last time updated on 25/08/2023