Zoe Sessions,a Tesia Bobrowski,aHolli-Joi Martin,a Jon-Michael T. Beasley,a Aneri Kothari,a Trevor Phares,a,b Michael Li,a Vinicius M. Alves,aMarcus T. Scotti,c Nathaniel J. Moorman,d Ralph Baric,e Alexander Tropsha,a,* and Eugene N. Muratov.a,*a Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.b School of Chemistry, University of Louisville, Louisville, KY, 40208, USA.c Department of Pharmaceutical Sciences, Federal University of Paraiba, Joao Pessoa, PB, 58059, Brazild Department of Microbiology and Immunology, University of North Carolina, Chapel Hill, NC, 27599, USA.e Department of Epidemiology, University of North Carolina, Chapel Hill, NC, 27599, USA.* Corresponding authors: 331 Beard Hall, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA; Telephone: (919) 966-2955; FAX: (919) 966-0204; E-mails:murik@email.unc.edu;alex_tropsha@unc.edu.