Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Christina Schindler, Hannah J. Baumann, Andreas Blum, Dietrich Böse, Hans‐Peter Buchstaller, Lars T. Burgdorf, Daniel Cappel, Eugene L. Piatnitski Chekler, Paul Czodrowski, Dieter Dorsch, Merveille Eguida, Bruce Follows, Thomas Fuchß, Ulrich Grädler, Jakub Gunera, Theresa L. Johnson, Catherine Jorand Lebrun, Srinivasa Rao Karra, Markus Klein, Lisa Kötzner · ChemRxiv · 2020
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.