1 UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, USA. alex_tropsha@unc.edu and Department of Pharmaceutical Sciences, Federal University of Paraiba, Joao Pessoa, PB, Brazil.
2 Department of Life Science Informatics, University of Bonn, Bonn, Germany.
3 Merck & Co. Inc., Kenilworth, NJ, USA.
4 Institute of Structural Biology, Helmholtz Zentrum München - Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH) and BIGCHEM GmbH, Neuherberg, Germany.
5 Institute of Biomedical Chemistry, Moscow, Russia.
6 Department of Internal Medicine and UNM Comprehensive Cancer Center, University of New Mexico, Albuquerque, NM, USA and Department of Rheumatology, Gothenburg University, Sweden and Novo Nordisk Foundation Center for Protein Research, University of Copenhagen, Denmark.
7 Department of Chemistry, University of Strasbourg, Strasbourg, France and Faculty of Physics, M. V. Lomonosov Moscow State University, Moscow, Russia.
8 Department of Chemistry, University of Strasbourg, Strasbourg, France and Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10, Kita-ku, 001-0021 Sapporo, Japan.
9 Department of Chemistry, University of Florida, Gainesville, FL, USA.
10 UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, USA. alex_tropsha@unc.edu.
11 Materials Science, Center for Autonomous Materials Design, Duke University, Durham, NC, USA.
12 Department of Chemistry, North Carolina State University, Raleigh, NC, USA.
13 Institute of The Environment and Sustainability, University of California, Los Angeles, CA, USA.
14 Department of Chemistry, University of Toronto, Toronto, ON, Canada.
15 Monash Institute of Pharmaceutical Sciences, Monash University, Melbourne, VIC, Australia and La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Australia and CSIRO Manufacturing, Clayton, Australia and School of Pharmacy, University of Nottingham, Nottingham, UK.
16 Novartis Institutes for BioMedical Research (NIBR), Cambridge, MA, USA.
17 Vancouver Prostate Centre, University of British Columbia, Vancouver, BC, Canada. acherkasov@prostatecentre.com.