SOMEViz: a web service for site of metabolism estimating and visualizing.
SOMEViz: a web service for site of metabolism estimating and visualizing.
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DOI：
10.2174/092986612802084537
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发表时间：
2012-08
影响因子：
1.6
通讯作者：
Q. Shen;M. Zheng;Jing Lu;C. Luo;Weiliang Zhu;Kaixian Chen;Xiaomin Luo;Hualiang Jiang
中科院分区：
文献类型：
--
作者：
Q. Shen;M. Zheng;Jing Lu;C. Luo;Weiliang Zhu;Kaixian Chen;Xiaomin Luo;Hualiang Jiang
I期代谢是药物发现的一个重要考虑因素，因为它深刻地影响候选药物的毒性和活性。在这些代谢过程中，CYP450家族负责大多数生物转化事件。然而，由于CYP450酶的复杂反应机制和多样性，预测一种新的化学实体的代谢位点（SOM）仍然是一个重要的挑战。SOMEViz是一项在线服务，旨在基于先前报道的模型预测和可视化人类细胞色素P450 （CYP450）介导的分子代谢位点（SOM）。该服务为分子代谢位点的预测提供了一个合理准确的途径，预测结果以用户友好和互动的方式显示，可以帮助化学家在药物发现的早期探索化学物质的代谢特性。SOMEViz基于web的GUI为用户提供了一种简单的方式来管理和可视化代谢（SOM）预测结果的站点。该服务和示例可在http://www.dddc.ac.cn/some上免费获得。
Phase I metabolism is an important consideration in drug discovery because it profoundly affects the toxicity and activity profile of a drug candidate. In these metabolic processes, CYP450 family is responsible for the majority of biotransformation events. However, it is still an important challenge to predict sites of metabolism (SOM) of a new chemical entity due to the complex reaction mechanism and variety in CYP450 enzymes. SOMEViz is an online service designed for predicting and visualizing human cytochromes P450 (CYP450)-mediated sites of metabolism (SOM) of a molecule, on the basis of a previously reported model. The service provides an access for predicting sites of metabolism of molecules with reasonable accuracy, and predicted results are shown in a user-friendly as well as interactive way, which may help chemists explore metabolism properties of chemicals in the early stage of drug discovery. The web-based GUI of SOMEViz offers user a straightforward way to manage and visualize the sites of metabolism (SOM) prediction results. The service and examples are available free of charge at http://www.dddc.ac.cn/some.