Yunni Qu (Department of Computer Science, University of North Carolina at Chapel Hill), James Wellnitz (Eshelman School of Pharmacy, University of North Carolina at Chapel Hill), Dzung Dinh (Department of Computer Science, University of North Carolina at Chapel Hill), Bhargav Vaduri (Department of Computer Science, University of North Carolina at Chapel Hill), Alexander Tropsha (Eshelman School of Pharmacy, University of North Carolina at Chapel Hill), Junier Oliva (Department of Computer Science, University of North Carolina at Chapel Hill)