InsectiPAD: A Webtool Dedicated to Explore Constitutive Properties and Evaluate Insecticide-likeness of Small Molecules
作者单位：华中师范大学 Key Laboratory of Pesticide & Chemical Biology Ministry of Education College of Chemistry Central China Normal University International Joint Research Center for Intelligent Biosensor Technology and Health Central China Normal University Collaborative Innovation Center of Chemical Science and Engineering
会议名称：《2019中国化学会第十五届全国计算（机）化学学术会议》
会议日期：2019年
学科分类：090403[农学-农药学(可授农学、理学学位）] 09[农学] 0904[农学-植物保护]
关 键 词：insecticide-likeness physicochemical properties bioavailability database
摘 要：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 plat-form named Insecticide Physicochemical-property Analysis Database（InsectiPAD） was developed, which covers 495 approved insecticides and over 22,200 related physicochemical properties. More importantly, it contains over 2,900 qualitative analysis and 1,500 quantitative scores for insecticides and provides comprehensive insecticide-likeness anal-ysis for any compounds. 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 interpreta-tion are ensured to be useful and helpful for insecticides discovery.