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Review Article

Enalos工具套件：通过KNIME增强化学信息学和纳米信息学

卷 27, 期 38, 2020

页: [6523 - 6535] 页: 13

弟呕挨: 10.2174/0929867327666200727114410

价格: $65

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摘要

药物发现以及（纳米）材料设计项目要求对具有相应性质/活性的化合物的大型数据集进行计算机分析，并需要对更多结构进行检索和虚拟筛选，以识别出新的有效药物。这是一个苛刻的过程，必须将各种工具与不同的输入和输出格式结合使用。为了自动化所需的数据分析，我们开发了必要的工具来促进各种重要任务来构建工作流，这些工作流将简化化学信息学数据的处理，处理和建模，并提供可重复且易于维护的省时，低成本的解决方案。因此，我们开发并展示了一个包含25个以上处理模块的工具箱，即Enalos +节点，该工具箱可在KNIME平台内为对化学和生物学数据的纳米信息学和化学信息学分析感兴趣的用户提供非常有用的操作。通过用户友好的界面，Enalos +节点提供了广泛的重要功能，包括数据挖掘以及从大型可用数据库中检索以及用于健壮和预测性模型开发和验证的工具。 Enalos +节点可通过KNIME作为附件使用，并提供了宝贵的工具，可用于提取有用的信息以及在化学或纳米信息学框架中分析实验和虚拟筛选结果。最重要的是，为了：（i）通过Enalos + KNIME节点进行大数据分析，（ii）加速在Enalos + KNIME节点内执行的耗时计算，以及（iii）提出集成在Enalos +工具箱中的新的具有时间和成本效益的节点，我们已经研究并验证了Enalos +节点中GPU计算的优势。演示数据集，教程和教学视频使用户可以轻松理解可用于计算机数据分析的节点功能。

关键词: Enalos + KNIME节点，化学信息学辅助的材料设计，纳米信息学，Enalos Suite，化学数据库，KINME，高效数据挖掘，PubChem。

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