Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.
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DOI：
10.4155/fmc.12.150
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发表时间：
2012-10
影响因子：
4.2
通讯作者：
Nicklaus MC
中科院分区：
文献类型：
--
作者：
Peach ML;Zakharov AV;Liu R;Pugliese A;Tawa G;Wallqvist A;Nicklaus MC
代谢已被确定为药物开发成功或失败的决定性因素，因为它影响药物药理学的许多方面，包括生物利用度，半衰期和毒性。在这篇文章中，我们提供了一个大纲和描述的资源代谢相关的属性预测，目前可以免费或商业提供给公众。这些资源包括数据库和软件预测，几个终点：代谢物的形成，代谢转化的网站，结合代谢酶和代谢稳定性。我们试图将每个工具的历史背景下，并描述，只要有可能，它是基于数据的预测与代谢酶的相互作用，我们显示了一个小的测试集的化合物的一组典型的结果。我们的目标是明确概述代谢预测的领域和方面，其中现有资源是有用和准确的，以及它们不足或完全缺失的领域。
Metabolism has been identified as a defining factor in drug development success or failure because of its impact on many aspects of drug pharmacology, including bioavailability, half-life and toxicity. In this article, we provide an outline and descriptions of the resources for metabolism-related property predictions that are currently either freely or commercially available to the public. These resources include databases with data on, and software for prediction of, several end points: metabolite formation, sites of metabolic transformation, binding to metabolizing enzymes and metabolic stability. We attempt to place each tool in historical context and describe, wherever possible, the data it was based on. For predictions of interactions with metabolizing enzymes, we show a typical set of results for a small test set of compounds. Our aim is to give a clear overview of the areas and aspects of metabolism prediction in which the currently available resources are useful and accurate, and the areas in which they are inadequate or missing entirely.
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影响因子：
3.5
作者：
Boyer, S;Zamora, I
通讯作者：
Zamora, I
DOI：
10.1021/ci0202739
发表时间：
2003-09-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Button, WG;Judson, PN;Vessey, JD
通讯作者：
Vessey, JD
DOI：
10.1021/ci034078l
发表时间：
2003-09-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Borodina, Y;Sadym, A;Poroikov, V
通讯作者：
Poroikov, V
影响因子：
5.6
作者：
Boyer, Scott;Arnby, Catrin Hasselgren;Glen, Robert C.
通讯作者：
Glen, Robert C.
影响因子：
3
作者：
Carlsson L;Spjuth O;Adams S;Glen RC;Boyer S
通讯作者：
Boyer S