* Corresponding authors

^a UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, USA
E-mail: alex_tropsha@unc.edu

^b Department of Pharmaceutical Sciences, Federal University of Paraiba, Joao Pessoa, PB, Brazil

^c Department of Life Science Informatics, University of Bonn, Bonn, Germany

^d Merck & Co. Inc., Kenilworth, NJ, USA

^e Institute of Structural Biology, Helmholtz Zentrum München – Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH) and BIGCHEM GmbH, Neuherberg, Germany

^f Institute of Biomedical Chemistry, Moscow, Russia

^g Department of Internal Medicine and UNM Comprehensive Cancer Center, University of New Mexico, Albuquerque, NM, USA

^h Department of Rheumatology, Gothenburg University, Sweden

ⁱ Novo Nordisk Foundation Center for Protein Research, University of Copenhagen, Denmark

^j Department of Chemistry, University of Strasbourg, Strasbourg, France

^k Faculty of Physics, M. V. Lomonosov Moscow State University, Moscow, Russia

^l Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10, Kita-ku, 001-0021 Sapporo, Japan

^m Department of Chemistry, University of Florida, Gainesville, FL, USA

ⁿ Materials Science, Center for Autonomous Materials Design, Duke University, Durham, NC, USA

^o Department of Chemistry, North Carolina State University, Raleigh, NC, USA

^p Institute of The Environment and Sustainability, University of California, Los Angeles, CA, USA

^q Department of Chemistry, University of Toronto, Toronto, ON, Canada

^r Monash Institute of Pharmaceutical Sciences, Monash University, Melbourne, VIC, Australia

^s La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Australia

^t CSIRO Manufacturing, Clayton, Australia

^u School of Pharmacy, University of Nottingham, Nottingham, UK

^v Novartis Institutes for BioMedical Research (NIBR), Cambridge, MA, USA

^w Vancouver Prostate Centre, University of British Columbia, Vancouver, BC, Canada
E-mail: acherkasov@prostatecentre.com