HerbiPAD: a free web platform to comprehensively analyze constitutive property and herbicide-likeness to estimate chemical bioavailability
HerbiPAD: a free web platform to comprehensively analyze constitutive property and herbicide-likeness to estimate chemical bioavailability
复制标题
HerbiPAD：一个免费的网络平台，用于全面分析构成特性和除草剂相似性，以估计化学生物利用度。
DOI：
10.1002/ps.6140
复制
发表时间：
2020-10-26
影响因子：
4.1
通讯作者：
Hao, Ge-Fei
中科院分区：
文献类型：
--
作者：
Huang, Jun-Jie;Wang, Fan;Hao, Ge-Fei
背景
除草剂作为有效的杂草控制措施，在保障粮食安全方面发挥着重要作用。对除草剂有抗药性的杂草的出现对粮食安全产生了不利影响，并促进了对新的和改进的除草剂的需求。生物利用度和药效之间的平衡是开发新型理想除草剂最紧迫的挑战之一。除草剂相似性分析对于评估这种平衡至关重要，因此可能有助于解决这一问题。为了筛选潜在的新型先导化合物，已经开发了许多除草剂相似性分析方法。然而，仍然缺乏用户友好的综合工具来全面评估除草剂相似性。
结果
除草剂的化合物的相似性进行了评估，通过综合分析，将商业除草剂的理化性质，定性规则，和三个定量评分功能开发用于评估除草剂相似性。HerbiPAD（http：//agroda.gzu.edu.cn：9999/ccb/database/HerbiPAD/）是一个免费的网络平台，集成了收集的数据库和评分模型。该平台包含542种批准的除草剂和29，000多个理化描述符。HerbiPAD区分已知除草剂和非除草剂的准确率为84.2%。在案例研究中，HerbiPAD评估了来自七种不同除草剂靶标的60种新化合物，预测生物利用度更好的准确率为83.3%。
结论
HerbiPAD旨在通过整合定性和定量分析快速有效地评估除草剂相似性。分析界面的简单有效的解释可以帮助非计算专家理解除草剂相似性。
BACKGROUND
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 the bioavailability and the potency of the 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 is still a lack of user-friendly and integrated tools to comprehensively evaluate herbicide-likeness.
RESULTS
Herbicide-likeness of compounds was assessed through an 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 more than 29,000 physicochemical descriptors. The accuracy of HerbiPAD to distinguish 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%.
CONCLUSIONS
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.