title: Modeling drug-induced anorexia by molecular topology.
abstract: Molecular topology (MT) has demonstrated to be a very good technique for describing molecular structures and to predict physical, chemical, and biological properties of compounds. In this paper, a topological-mathematical model based on MT has been developed for identifying drug compounds showing anorexia as a side effect. An external validation (test set) has been carried out, yielding over an 80% correct classification in the active and inactive compounds. These results reinforce the role of MT as a potential useful tool for predicting drug side effects.
authors.affiliation: Molecular Connectivity and Drug Design Research Unit, Faculty of Pharmacy, Department of Physical Chemistry, University of Valencia Avd, V.A. Estellés, s/n 46100-Burjassot, Valencia, Spain.
authors.forename: María
authors.initials: M
authors.lastname: Gálvez-Llompart
authors.forename: Jorge
authors.initials: J
authors.lastname: Gálvez
authors.forename: Ramón
authors.initials: R
authors.lastname: García-Domenech
authors.forename: Lemont B
authors.initials: LB
authors.lastname: Kier
mesh_terms: D000855:Anorexia / Q000139:chemically induced*; D015195:Drug Design; D006801:Humans; D008954:Models, Biological