Abstract：
Herbicides are an important asset in ensuring food security, especially when faced with an ever-increasing demand on food production to feed the global population. The current selection of herbicides is increasingly encountering resistance in agricultural weeds they once targeted effectively. It is imperative that new compounds or more effective modes of action are discovered in order to overcome this resistance. This cheminformatics review looks at current herbicides and evaluates their physiochemical properties on a class-by-class basis. We focus in particular on the synthetic auxin herbicides, Herbicide Resistance Action Committee class O, analyzing these against herbicides more generally and for class-specific features such as mobility in plant vasculature. We summarise the physiochemical properties of all 24 compounds used commercially as auxins and relate these results to ongoing approaches to novel auxin discovery. We introduce an interactive, open source cheminformatics tool known as DataWarrior for herbicide discovery, complete with records for over 300 herbicidal compounds. We hope this tool helps researchers as part of a rational approach to not only auxin discovery but agrochemical discovery in general.
摘要：
除草剂是确保粮食安全的重要资产，尤其是当面对不断增长的粮食生产需求来养活全球人口时。目前除草剂的选择越来越多地遇到他们曾经有效靶向的农业杂草的抗性。为了克服这种抗性,必须发现新的化合物或更有效的作用方式。本化学信息学综述着眼于当前的除草剂，并逐类评估其生理化学性质。我们特别关注合成生长素除草剂，抗除草剂行动委员会O级，更广泛地分析这些除草剂和特定类别的特征，如植物脉管系统的流动性。我们总结了商业上用作生长素的所有24种化合物的物理化学性质，并将这些结果与正在进行的新生长素发现方法联系起来。我们介绍一个互动，称为DataWarrior的开源化学信息学工具，用于发现除草剂，完成300多种除草化合物的记录。我们希望这个工具可以帮助研究人员作为一个合理的方法的一部分，不仅生长素的发现，而且一般的农业化学发现。
