bioRxiv preprint doi: https://doi.org/10.1101/255513; this version posted January 29, 2018. The copyright holder for this preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under aCC-BY-NC-ND 4.0 International license. Classification: Biophysics and Computational Biology Halogen-aromatic π interactions modulate inhibi- tor residence time Christina Herovena, Victoria Georgib, Gaurav K. Ganotrae, Paul E. Brennana,f, Finn Wolfreysa,f, Rebecca C. Wadee,h,i, Amaury E. Fernández-Montalvánb, Apirat Chaikuada,c,d,1, Stefan Knappa,c,d,g,1 aNuffield Department of Clinical Medicine, Structural Genomics Consortium, University of Oxford, Oxford, OX3 7DQ, UK bBayer AG, Drug Discovery, Pharmaceuticals, Lead Discovery Berlin, 13353 Berlin, Ger- many cBuchmann Institute for Molecular Life Sciences, Johann Wolfgang Goethe-University, D- 60438 Frankfurt am Main, DE dInstitute for Pharmaceutical Chemistry, Johann Wolfgang Goethe-University, D-60438 Frankfurt am Main, DE eMolecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), 69118 Heidelberg, Germany fTarget Discovery Institute, Nuffield Department of Clinical Medicine, University of Oxford, Oxford, OX3 7FZ, UK gGerman Cancer Network (DKTK), Frankfurt/Mainz site, D-60438 Frankfurt am Main, DE hZentrum für Molekulare Biologie, DKFZ-ZMBH Alliance, Heidelberg University, 69120 Heidelberg, Germany; IInterdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidel- berg, Germany 1 Corresponding authors: Apirat Chaikuad (
[email protected]) or Stefan Knapp (
[email protected]), Institute for Pharmaceutical Chemis- try, Johann Wolfgang Goethe-University, Max-von-Laue Str. 9, D-60438 Frankfurt am Main, Germany.