1. Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill , Chapel Hill, NC 27599, USA
2. Department of Computer Science, University of North Carolina at Chapel Hill , Chapel Hill, NC 27599, USA
3. Department of Pharmacy, University of São Paulo , São Paulo, SP 05508, Brazil
4. Renaissance Computing Institute, University of North Carolina at Chapel Hill , Chapel Hill, NC 27599, USA