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SOMEViz: A Web Service for Site of Metabolism Estimating and Visualizing

[ Vol. 19 , Issue. 9 ]

Author(s):

Qiancheng Shen, Mingyue Zheng, Jing Lu, Cheng Luo, Weiliang Zhu, Kaixian Chen, Xiaomin Luo and Hualiang Jiang   Pages 905 - 909 ( 5 )

Abstract:


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 [1]. 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.

Keywords:

Cytochromes P450, site of metabolism, web service

Affiliation:

Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203.



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