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■Bio-mathematics, Statistics and Nano-Technologies: Mosquito Control Strategies

Figure 9.7: The distribution of the compounds on the score plot based on their physico-

chemical properties.

in the literature (Héberger, 2010; Kollár-Hunek and Héberger, 2011; Kollár-Hunek and

Héberger, 2013). The practical application of SRD method in the ranking of compounds

based on their physicochemical descriptors is demonstrated on the aforementioned set of

natural and synthetic compounds with repellent activity towards A. gambiae females.

The results of the SRD analysis are presented in Figure 9.8. The reference ranking was

the row average of the normalized values of molecular descriptors. The results indicate

that ethyl cinnamate and benzyl benzoate are the closest to the average ranking, while the

compound Syn12 is placed furthest from it. This means that Syn12 may have significantly

different molecular features than other compounds from the same set. This does not nec-

essarily mean that the Syn12 compound has the weakest repellent activity but it possess

extreme lipophilicity, boiling point, melting point, critical temperature and other molecular

features. The SRD approach is quite useful in quick detection of compounds with extreme

molecular properties based on the established reference ranking.

Considering the similarities between the ranking numbers of different compounds, the

SRD approach can be used for the analysis of the grouping of similar compounds in the

space of selected molecular properties. For example, in Figure 9.8 it can be seen that