*
Corresponding authors
a
Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA
E-mail:
john.chodera@choderalab.org, wangyq@wangyq.net
b
Pharmaceuticals Research Center, Advanced Drug Discovery, Asahi Kasei Pharma Corporation, Shizuoka 410-2321, Japan
E-mail:
takaba.kb@om.asahi-kasei.co.jp
c
Center for Neurotherapeutics, Department of Pathology and Laboratory Medicine, University of California, Irvine, CA 92697, USA
d
Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, La Jolla, CA, USA
e
Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO, USA
f
Open Molecular Software Foundation, Davis, CA 95618, USA
g
Department of Bioengineering, University of California, Berkeley, Berkeley, CA, USA
h
Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, USA
i
Tri-Institutional PhD Program in Chemical Biology, Memorial Sloan Kettering Cancer Center, New York 10065, USA
j
Simons Center for Computational Physical Chemistry and Center for Data Science, New York University, New York, NY 10004, USA