Insecticide are chemicals used to kill insects. They are claimed to be a major factor behind the increase in the 20th century's agricultural productivity. At the same time almost everyone insecticides have the potential to significantly alter ecosystems. Many of them are toxic to humans, some concentrate along the food chain. So today it is need to develop new effective insecticides.
OTAVAchemicals offers Insecticides-Like Library (2,137 compounds). Bayesian and pharmacophore modeling combined with QSAR were used for design of this special screening library containing predicted insecticides.
See approach details
Known insecticides were clustered into four training sets which have been used for these modeling. The pharmacophore models with different pharmacophore features and excluded volumes were developed, optimized and validated using the training sets. OTAVAchemicals Screening Collection was screened against the best optimized pharmacophore models (from one to five models for each training set). Obtained results were rescored using two rescoring functions (first was based on pharmacophore feature weights and second was based on molecular descriptors (QSAR)), filtered on the basis of calculated scores and visually analyzed.
Also Bayesian models were constructed for the same training sets based on fingerprints (FCFP4, FCFP6, ECFP4, ECFP6) and different molecular descriptors (LogP, molecular weight, number of rotatable bonds, number of hydrogen acceptors and donors, number of rings and molecular polar surface area). OTAVAchemicals Screening Collection was screened against them and only top-scored compounds were selected.
The application of the combination of these methods and rescoring functions should allow increasing the number of active compounds identified during screening. The designed library provides an excellent basis for insecticide discovery projects.
All compounds are in stock, cherry-picking is available.
The Insecticides-Like Library (DB, SD, XLS, PDF format) as well as the price-list are available on request. Feel free to contact us or use on-line form below to send an inquiry if you are interested to obtain this library or if you need more information.