A topological-mathematical model has been developed based on Multilinear Regression Analysis in order to search new active molecules with mosquito repellent activity. The molecular characterization was performed using topological indexes and a 5-variable model was chosen for prediction of protection times (R2 = 0.8457 and Q2 = 0.7486). The model was validated by an internal leave-one-out type cross-validation and a randomization test. The results confirmed the predictive power for the property under study. Finally, after carrying out a virtual screening, new compounds have been proposed with expected higher potency as mosquito repellents.
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Application of molecular topology to the prediction and optimization of mosquito repellent activity of N-acyl-piperidine derivatives
Published: 08 November 2017 by MDPI in MOL2NET'17, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 3rd ed. congress NIXMSM-03: North-Ibero-Am. Exp., Model. & Simul. Meth. Work., Valencia, Bilbao, Spain-Paraiba, Brasil-Miami, USA, 2017
Keywords: QSAR Analysis, Mosquito repellent activity, Multilinear regression analysis, Molecular topology, Aedes aegypti.