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Updated: Jun 12, 2025

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PFAS-生物分子相互作用:在KNIME中使用Asclepios节点和自动化工作流程的案例研究,用于药物发现和毒理学

Konstantinos D Papavasileiou1,2,3, Andreas C Tsoumanis1,2,3, Panagiotis I Lagarias2

  • 1Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.

Methods in molecular biology (Clifton, N.J.)
|September 23, 2024
PubMed
概括

阿斯克莱皮奥斯KNIME节点提供开源化学信息学工具,用于药物发现和毒理学. 一个案例研究证明了它们在分析与生物分子相互作用的和多化基物质 (PFAS) 中的使用.

关键词:
阿斯克莱皮奥斯的套房.化学信息学 化学信息学计算化学是一种计算化学.基于计算结构的设计.计算毒理学计算毒理学药物发现 药物发现分子对接是分子对接.分子动力学分子动力学在PFAS中,有很多方法.

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