| Insecticides play a vital role in modern agricultural production.Because of their resistance,safety issues,and continuous improvement of pesticide registration standards,makes it more difficult to develop a new insecticide.In addition to considering molecular activity,designing and screening molecules with good bioavailability in the early stages of insecticide discovery may effectively reduce the risk of insecticide research and development,and increase the success rate.This is of great significance for accelerating the development of insecticides with different modes of action and new chemical scaffolds.The concept of insecticide-likeness is valuable to early select compounds with expected absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties.Nevertheless,there is not an online platform to evaluate molecular insecticide-likeness up to now.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-property Analysis Database(InsectiPAD)was developed(http://chemyang.ccnu.edu.cn/ccb/database/InsectiPAD/),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 analysis 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%.Additionally,there are some public databases to support the toxicity study.However,due to the scattered information,raw data,and unfriendly usage,it is extremely necessary to establish a comprehensive database of molecular toxicity to different species as a supplement to existing resources.We collected the large and diverse dataset from multiple existing sources.With processing and classification of the initial data,information could be effectively organized and mined.The resulting Toxicomic database(http://chemyang.ccnu.edu.cn/ccb/database/Toxicomic/)contains 448,755 toxicity records representing 15 species taxa,5,327 species,and 115,362 unique chemical CAS numbers.Each record contains detailed information on chemical identification,physicochemical properties,environmental fate,toxicity values,harmful effects,and references.Comprehensive data,processing classification of toxicity data,and user-friendly interface allow users to browse,search,retrieve and extract information within Toxicomic.In summary,InsectiPAD,a free web tool for the comprehensive analysis and prediction of molecular insecticide-likeness,may help users to rationally design and optimize the structure of active compounds,and screen out candidates with good bioavailability for in vivo and field experiments.Toxicomic,a comprehensive database of molecular toxicity to different species,may provide convenient conditions for users to systematically explore the ecological toxicity of compounds,and provide useful guidelines for the rational design of environmental friendly chemicals,such as green pesticides. |
