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Application of molecular topology to the prediction and optimization of mosquito repellent activity of N-acyl-piperidine derivatives
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Maria Angeles Martinez Rodriguez
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Raimundo Segui Lopez-Peñalver
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Published:
08 November 2017
by MDPI
in MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
congress NICEXSM-03: North-Ibero-American Congress on Exp. & Simul. Methods, Valencia, Bilbao, Spain-Paraiba, Brasil-Miami, USA, 2017
Abstract:
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.
Keywords: QSAR Analysis, Mosquito repellent activity, Multilinear regression analysis, Molecular topology, Aedes aegypti.
Comments on this paper
Anna Shetty
12 September 2018
nice
I’ve been using an Instant Pot for several years now and LOVE it! I use it several times a week – it’s so handy! That pasta dish in your photos looks like heaven, by the way!Interesting and you have very nice way of expressing the article. The author clearly describe all the parts of the article with good language and information. Looking forward to another article. 192.168.0.1
