1. Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada
2. Department of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6, H-6725 Szeged, Hungary
3. Global Institute of Computational Molecular and Materials Science, Toronto, Ontario M5S 2K2, Canada
4. Drug Discovery Research Center, University of Szeged, Boldogasszony sgt. 6, H-6725 Szeged, Hungary