We thank M. Zhang for help with the binding assays; the research computing teams of the Faculty of Arts and Sciences at Harvard University (especially S. Yockel, J. Cuff, F. Pontiggia and P. Edmon), the Jülich Supercomputing Centre, the Freie Universität (especially J. Dreger), the Harvard Medical School (HMS), the HLRN and the IT support of HMS (especially K. Bayer, G. Sekmokas and D. Morgan) for their support; K. E. Leigh, N. Gray, M. Kostic, A. Dubey, B. Klein, S. Schwaninger and S. Wu for discussions and manuscript preparation; the ICCB-Longwood Screening and East Quad NMR Facilities at HMS for assistance with the ligand screen; K. Arnett and the Center for Macromolecular Interactions at the HMS for advice on the SPR and BLI experiments; A. Jaffe for his support; and the teams from the Google Cloud Platform (especially S. Fang, R. Goldenbroit and D. Payne), Amazon Web Services, and Fluid Numerics for their support. This work was partially funded by a scholarship to C.G. from the Max Planck Institute for Molecular Genetics in Berlin and a scholarship from the Einstein Center for Mathematics Berlin. C.G. and K.F. thank the ECMath and MATHEON. C.G. is grateful to C. Schütte and P. Imhof for their support and supervision during his doctoral studies. We thank Z. Alirezaeizanjani, M. Bagherpoor and Anita Nivedha for testing VirtualFlow. M.H. acknowledges funding from Deutsche Forschungsgemeinschaft (CRC 958/Project A04, CRC 1114/Project A04). A.B. was supported by an Austrian Science Fund’s Schrödinger Fellowship (J3872-B21) and an American Heart Association’s fellowship (19POST34380800). This research was supported in part by grant TRT 0159 from the Templeton Religion Trust and by ARO Grant W911NF1910302 to A. Jaffe. K.M.P.D. was supported by a fellowship from the Max Kade Foundation and the Austrian Academy of Sciences. H.A. acknowledges funding from the Claudia Adams Barr Program for Innovative Cancer Research. G.W. acknowledges support from NIH grant CA200913, AI037581 and GM129026.