Quantitative structure-activity relationship (QSAR) for insecticides: development of predictive in vivo insecticide activity models.
Quantitative structure-activity relationship (QSAR) analyses were performed independently on data sets belonging to two groups of insecticides, namely the organophosphates and carbamates. Several types of descriptors including topological, spatial, thermodynamic, information content, lead likeness and E-state indices were used to derive quantitative relationships between insecticide activities and structural properties of chemicals. A systematic search approach based on missing value, zero value, simple correlation and multi-collinearity tests as well as the use of a genetic algorithm allowed the optimal selection of the descriptors used to generate the models. The QSAR models developed for both organophosphate and carbamate groups revealed good predictability with r(2) values of 0.949 and 0.838 as well as [image omitted] values of 0.890 and 0.765, respectively. In addition, a linear correlation was observed between the predicted and experimental LD(50) values for the test set data with r(2) of 0.871 and 0.788 for both the organophosphate and carbamate groups, indicating that the prediction accuracy of the QSAR models was acceptable. The models were also tested successfully from external validation criteria. QSAR models developed in this study should help further design of novel potent insecticides.
Naik
P K
PK
Department of Biotechnology and Bioinformatics, Jaypee University of Information Technology, Waknaghat, Himachal Pradesh, India. pknaik73@rediffmail.com
Singh
T
T
Singh
H
H
D000818:Animals; D002219:Carbamates / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D006793:Houseflies / Q000187:drug effects; D007306:Insecticides / Q000737:chemistry* / Q000494:pharmacology*; D007928:Lethal Dose 50; D015233:Models, Statistical; D015394:Molecular Structure; D010755:Organophosphates / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
D002219:Carbamates; D007306:Insecticides; D010755:Organophosphates