The process of molting, known alternatively as ecdysis, is a feature integral in the life cycles of species across the arthropod phylum. Regulation occurs as a function of the interaction of ecdysteroid hormones with the arthropod nuclear ecdysone receptor—a process preceding the triggering of a series of downstream events constituting an endocrine signaling pathway highly conserved throughout environmentally prevalent insect, crustacean, and myriapod organisms. Inappropriate ecdysone receptor binding and activation forms the essential molecular initiating event within possible adverse outcome pathways relating abnormal molting to mortality in arthropods. Definition of the characteristics of chemicals liable to stimulate such activity has the potential to be of great utility in mitigation of hazards posed toward vulnerable species. Thus the aim of the present study was to develop a series of rule‐sets, derived from the key structural and physicochemical features associated with identified ecdysone receptor ligands, enabling construction of Konstanz Information Miner (KNIME) workflows permitting the flagging of compounds predisposed to binding at the site. Data describing the activities of 555 distinct chemicals were recovered from a variety of assays across 10 insect species, allowing for formulation of KNIME screens for potential binding activity at the molecular initiating event and adverse outcome level of biological organization. Environ Toxicol Chem 2020;39:1438–1450. © 2020 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

中文翻译：

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能够与蜕皮激素受体结合的化学物质的计算机模拟鉴定。

蜕皮过程，也称为蜕皮，是节肢动物门物种生命周期中不可或缺的一个特征。调节是通过蜕皮类固醇激素与节肢动物核蜕皮激素受体相互作用而发生的，这是触发一系列下游事件之前的过程，这些下游事件构成了在环境中普遍存在的昆虫、甲壳类动物和多足动物中高度保守的内分泌信号通路。不适当的蜕皮激素受体结合和激活形成了与节肢动物异常蜕皮和死亡相关的可能不良结果途径中的重要分子起始事件。定义易于刺激此类活动的化学品的特征对于减轻对脆弱物种造成的危害具有很大的用途。因此，本研究的目的是开发一系列规则集，这些规则集源自与已识别的蜕皮激素受体配体相关的关键结构和理化特征，从而能够构建 Konstanz Information Miner (KNIME) 工作流程，从而标记易于结合的化合物在现场。从 10 种昆虫的各种测定中恢复了描述 555 种不同化学物质活性的数据，从而可以制定 KNIME 筛选，以了解分子起始事件和生物组织不良结果水平上的潜在结合活性。环境毒理学2020；39：1438–1450。© 2020 作者。《环境毒理学和化学》由 Wiley periodicals LLC 代表 SETAC 出版。