Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Christina E. M. Schindler,Hannah Baumann,Andreas Blum,Dietrich Boese,Hans-Peter Buchstaller,Lars Burgdorf,Daniel Cappel,Eugene Chekler,Paul Czodrowski,Dieter Dorsch,Merveille K. Eguida, Bruce Follows,Thomas Fuchss,Ulrich Graedler,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 OF CHEMICAL INFORMATION AND MODELING（2020）
Key words
binding free energy calculations,discovery,large-scale
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