1. Department of Computer Science, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States
2. Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States
3. Office of Data Science, National Toxicology Program, NIEHS, Morrisville, North Carolina 27560, United States
4. Renaissance Computing Institute, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States
5. ParlezChem, 123 W. Union Street, Hillsborough, North Carolina 27278, United States
6. Department of Computer Science, North Carolina State University, Raleigh, North Carolina 27606-5550, United States
7. Vancouver Prostate Centre, University of British Columbia, Vancouver, BC V6H 3Z6, Canada