Abstract

CABRERA-LEYVA, Lisset; MADERA QUINTANA, Julio Cesar; GARCIA-JACAS, César R.  and  MARRERO-PONCE, Yovani. Multi-Modal approach in quantitative structure-activity relationships studies. RCIM [online]. 2016, vol.8, n.2, pp. 197-205. ISSN 1684-1859.

The QSAR studies defined in the literature are based on uni-modal approaches and do not consider datasets with different chemical information. Thus, this research has as objective to apply and analyze the behavior of multi-modal approaches when QSAR studies are carried out. To this end, a compound dataset with hepatotoxicity activity was employed and four modalities were built considering molecular descriptors based on different mathematical theories. Also, several predictive models were developed taking into account both uni-modal and multi-modal approaches by using classification algorithms reported in the literature and implemented in R language. The parameters of these algorithms with the procedure "parameter tuning with repeated grid-search cross-validation" were optimized, while the strategy 10-fold cross-validation with 10 repetitions was used to corroborate the predictive accuracy of the models. As result of this study it can be stated that the behavior of the models based on multi-modal approach present significant differences with to those models developed from uni-modal approaches.

Keywords : multi-modal approach; uni-modal approach; QSAR studies.

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