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RESEARCH PRODUCT
Modeling Drug-Induced Anorexia by Molecular Topology
Ramón García-domenechMaria Galvez-llompartJorge GalvezLemont B. Kiersubject
DrugSide effectChemistryGeneral Chemical Engineeringmedia_common.quotation_subjectExternal validationGeneral ChemistryAnorexiaLibrary and Information SciencesModels BiologicalAnorexiaComputer Science ApplicationsDrug DesignTest setBiological propertymedicineHumansDrug side effectsMolecular topologymedicine.symptomBiological systemmedia_commondescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-05-03 | Journal of Chemical Information and Modeling |