CADDSuite – a workflow-enabled suite of open-source tools for drug discovery
CADDSuite – a workflow-enabled suite of open-source tools for drug discovery
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CADDSuite – 一套支持工作流程的药物发现开源工具
DOI：
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发表时间：
2012
影响因子：
8.6
通讯作者：
O. Kohlbacher
中科院分区：
文献类型：
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作者：
O. Kohlbacher
我们提出了一个开源的计算机辅助药物设计工具套件，CADDSuite，建立在我们的分子建模框架球。CADDSuite为结构准备、对接、QSAR和相关主题提供了广泛的工具。
IMGDock是一种结合启发式搜索策略和基于网格的评分功能的新型对接工具。我们证明，它产生的结果可比其他当前的对接工具流行的对接基准集。它可以很容易地与TagRes结合，TagRes是一种用于靶特异性重新评分的工具，可以更准确地估计特定靶家族内的结合自由能。
CADDSuite的所有工具，包括IMGDock和TagRes，都是开源软件（在GNU公共许可证下）。CADDSuite的工具共享一个通用的二进制接口，一个通用的数据交换格式，因此很容易集成到分布式计算环境中。我们将展示如何使用它们从KNIME和如何KNIME工作流，然后可以在分布式资源上执行，特别是银河和WS-PGRADE网格计算。
We present an open-source suite of tools for computer-aided drug design, CADDSuite, built upon our molecular modeling framework BALL. CADDSuite provides a wide range of tools for structure preparation, docking, QSAR and related topics.
IMGDock is a novel docking tool combining heuristic search strategies and a grid-based scoring function. We demonstrate that it yields results comparable other current docking tools on popular docking benchmark sets. It can be easily combined with TagRes, a tool for target-specific rescoring that allows a more accurate estimation of binding free energies within a specific target family.
All tools of the CADDSuite, including IMGDock and TagRes, are open-source software (under the GNU Public License). Tools of the CADDSuite share a common binary interface, a common data exchange format and thus easily integrate into distributed computing environments. We show how they can be used from KNIME and how KNIME workflows can then be executed on distributed resources, in particular Galaxy and WS-PGRADE for grid computing.