1. Department of Chemistry, University of Toronto, Toronto, Ontario, Canada M5S 3H6, College of Chemistry, Beijing Normal University, Xin Wai Street 19, Hai Dian, Beijing, 100875, China, Department of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6, Szeged H-6725, Hungary, Global Institute of Computational Molecular and Materials Science, and Drug Discovery Research Center