Fragment-based approach for the in silico discovery of multi-target insecticides

► A multi-target QSAR model toward the design and prediction of versatile insecticides is developed. ► The validation of the model was carried out by means of external predicting series. ► The model permitted the automatic extraction of the fragments which have potential relation with insecticidal activity through different mechanisms of action. ► From fragments with positive contributions, new molecular entities were designed and suggested as potential insecticides. ► The present computational approach provides the fast and efficient discovery of compounds which can act as insecticides through more than one mechanism of action.