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.

Predicting Dyspnea Inducers by Molecular Topology

“…e results outlined in this work clearly point toward the efficacy of molecular topology in the prediction of a very important drug side effect: the induction of dyspnea. As far as authors' knowledge, this is the second time that molecular topology has been applied to the identi�cation of drug side effects [29]. Furthermore, it is the �rst time that dyspnea, as a side effect, has been so accurately predicted by a mathematical model, what opens the pathway to the design of drugs free from this undesirable side effect.…”

“…In a very recent paper [29], we demonstrated MT's effectiveness in predicting drug-induced anorexia. As a follow-up study, in the present work it is sought to raise one more step in the complex world of adverse effects to drugs, analyzing another side effect, namely, dyspnea.…”

Latest advances in molecular topology applications for drug discovery

“…In a joint work with L.B. Kier, topochemical descriptors were used for modeling two drug side effects: anorexia [96] and dyspnea [97]. In both cases, despite the complex nature of the property under study, the models were able to predict correctly around 80% of the compounds.…”

Biodegradability Prediction of Fragrant Molecules by Molecular Topology

“…In the last decades, mathematical chemistry and more particularly molecular topology have been applied to the design and search of new molecules useful in different areas. − Molecular topology is a major area in mathematical chemistry that focuses on the description of the topological characteristics of molecules, that is, how different paths connect atoms in molecules without taking into consideration physical or geometrical magnitudes (energies, moments, Euclidean lengths, etc.). At present, three main methodologies are used: QSPR (Quantitative Structure–Property Relationships, based on molecular descriptors), molecular mechanics (based on classical mechanics) and quantum mechanics, which are regarded as techniques with complementary possibilities.…”