title: Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and molecular topology.
abstract: Multi-target QSAR is a novel approach that can predict simultaneously the activity of a given chemical compound on different pharmacological targets. In this work, we have used molecular topology and statistical tools such as multilinear regression analysis and artificial neural networks, to achieve a multi-target QSAR model capable to predict the antiprotozoal activity of a group of benzyl phenyl ether diamine derivatives. The activity was related to three parasites with a high prevalence rate in humans: Trypanosoma brucei rhodesiense, Plasmodium falciparum, and Leishmania donovani. The multi-target model showed a high regression coefficient (R(2) = 0.9644 and R(2) = 0.9235 for training and test sets, respectively) and a low standard error of estimate (SEE = 0.279). Model validation was performed with an external test (R(2) = 0.9001) and a randomization analysis. Finally, the model was applied to the search of potential new active compounds.
authors.affiliation: Department of Physical chemistry, University of Valencia, Avenida V.A. Estelles s/n, 46100, Burjassot, Valencia, Spain, ramon.garcia@uv.es.
authors.forename: Ramon
authors.initials: R
authors.lastname: Garcia-Domenech
authors.forename: Riccardo
authors.initials: R
authors.lastname: Zanni
authors.forename: Maria
authors.initials: M
authors.lastname: Galvez-Llompart
authors.forename: Jorge
authors.initials: J
authors.lastname: Galvez
mesh_terms: D000981:Antiprotozoal Agents / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D066264:Datasets as Topic; D003959:Diamines / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000981:Antiprotozoal Agents; D003959:Diamines