Department of Computer Science, University of Toronto, Toronto, M5R 3G4, ON, Canada.|Department of Pharmaceutical Sciences, Chemistry, and Molecular Biology and Biochemistry, University of California, Irvine, 2141 Natural Sciences 2, Irvine, 92697, CA, USA.|Department of Pharmaceutical Sciences, Chemistry, and Molecular Biology and Biochemistry, University of California, Irvine, 2141 Natural Sciences 2, Irvine, 92697, CA, USA. aluptak@uci.edu.|Faculty of Mathematics, Physics, and Informatics, Comenius University, Mlynskxc3xa1 dolina, Bratislava, 842 48, Slovakia.|Faculty of Mathematics, Physics, and Informatics, Comenius University, Mlynskxc3xa1 dolina, Bratislava, 842 48, Slovakia. brejova@dcs.fmph.uniba.sk.