1. Laboratory
for Molecular Modeling, Division of Chemical Biology and Medicinal
Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States
2. Department
of Computer Science, University of North Carolina, Chapel
Hill, North Carolina 27599, United States
3. Department
of Chemical Technology, Odessa National Polytechnic University, Odessa, 65000, Ukraine