J Chem Inf Model - Modeling drug-induced anorexia by molecular topology.

Tópicos

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{ model(2656) set(1616) predict(1553) }
{ system(1976) rule(880) can(841) }
{ framework(1458) process(801) describ(734) }
{ bind(1733) structur(1185) ligand(1036) }
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{ method(1969) cluster(1462) data(1082) }
{ method(2212) result(1239) propos(1039) }

Resumo

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.

Resumo Limpo

molecular topolog mt demonstr good techniqu describ molecular structur predict physic chemic biolog properti compound paper topologicalmathemat model base mt develop identifi drug compound show anorexia side effect extern valid test set carri yield correct classif activ inact compound result reinforc role mt potenti use tool predict drug side effect

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