HerbiPAD: a free web platform to comprehensively analyze constitutive property and herbicide-likeness to estimate chemical bioavailability.

Abstract

Herbicides, as efficient weed control measures, play a crucial role in ensuring food security. The emergence of herbicide-resistant weeds has negatively affected food security and promoted the demand for new and improved herbicides. The balance between bioavailability and the potency of a compound is one of the most pressing challenges in the development of novel ideal herbicides. Herbicide-likeness analysis is crucial for the evaluation of this balance and thus may help to address this issue. Many herbicide-likeness analysis methods have been developed to screen potential novel lead compounds. However, there remains a lack of user-friendly and integrated tools to comprehensively evaluate herbicide-likeness. Herbicide-likeness of compounds was assessed through integrated analysis incorporating the physicochemical properties of commercial herbicides, a qualitative rule, and three quantitative scoring functions developed for evaluating herbicide-likeness. HerbiPAD (http://agroda.gzu.edu.cn:9999/ccb/database/HerbiPAD/) is a free web platform integrated with the collected database and scoring model. This platform contains 542 approved herbicides and > 29 000 physicochemical descriptors. The accuracy of HerbiPAD in distinguishing known herbicides from nonherbicides was 84.2%. In the case study, HerbiPAD evaluated 60 new compounds from seven different herbicide targets, and the accuracy of predicting better bioavailability was 83.3%. HerbiPAD was designed to quickly and efficiently evaluate herbicide-likeness by integrating qualitative and quantitative analyses. The simple and effective interpretation of the analysis interface may help noncomputational experts understand herbicide-likeness. © 2020 Society of Chemical Industry.