1. Department
of Computational Biology, Joint Carnegie Mellon University-University
of Pittsburgh Ph.D. Program, School of Medicine, ‡Department of Pharmaceutical Sciences
and Computational Chemical Genomics Screening Center, School of Pharmacy, §Drug Discovery Institute, ∥Pittsburgh Chemical
Methods and Library Development (CMLD) Center, and ⊥Department of Structural Biology, University of Pittsburgh, Pittsburgh,
Pennsylvania 15260, United States