InsectiPAD: A Web Tool Dedicated to Exploring Physicochemical Properties and Evaluating Insecticide-Likeness of Small Molecules.

The concept of insecticide-likeness is valuable to select more promising lead candidates during the early stages of drug discovery. We analyzed the physicochemical properties of commercial insecticides and optimized available drug-likeness scoring functions to quantitatively evaluate the insecticidal-like potential of compounds. An interactive platform named Insecticide Physicochemical-properties Analysis Database (InsectiPAD) was developed, which covers 495 approved insecticides and over 22 200 related physicochemical properties. More importantly, it contains over 2900 qualitative analyses and 1500 quantitative scores for insecticides and provides comprehensive insecticide-likeness analysis for any compound. The accuracy and ability of InsectiPAD to distinguish known insecticides (positive sample) from other compounds (negative sample) was also assessed, which is around 75%. Simple input and efficient interpretation are ensured to be useful and helpful for insecticide discovery.