Modeling Drug-Induced Anorexia by Molecular Topology
María Gálvez-Llompart, Jorge Gálvez, Ramón García‐Domenech, Lemont B. Kier · Journal of Chemical Information and Modeling · 2012
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.