State Key Laboratory of Bioreactor Engineering, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
Center for Quantitative Biology, AAIS and BNLMS, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Nucleic Acids Res. 2017 Jul 3;45(W1):W356-W360. doi: 10.1093/nar/gkx374.
The PharmMapper online tool is a web server for potential drug target identification by reversed pharmacophore matching the query compound against an in-house pharmacophore model database. The original version of PharmMapper includes more than 7000 target pharmacophores derived from complex crystal structures with corresponding protein target annotations. In this article, we present a new version of the PharmMapper web server, of which the backend pharmacophore database is six times larger than the earlier one, with a total of 23 236 proteins covering 16 159 druggable pharmacophore models and 51 431 ligandable pharmacophore models. The expanded target data cover 450 indications and 4800 molecular functions compared to 110 indications and 349 molecular functions in our last update. In addition, the new web server is united with the statistically meaningful ranking of the identified drug targets, which is achieved through the use of standard scores. It also features an improved user interface. The proposed web server is freely available at http://lilab.ecust.edu.cn/pharmmapper/.
PharmMapper 在线工具是一个通过反向药效团匹配来识别潜在药物靶点的网络服务器，将查询化合物与内部药效团模型数据库进行匹配。PharmMapper 的原始版本包含了 7000 多个源自复杂晶体结构的靶标药效团，这些结构都有相应的蛋白靶标注释。在本文中，我们介绍了 PharmMapper 网络服务器的一个新版本，其后端药效团数据库的规模是之前版本的六倍，共有 23236 个蛋白，涵盖了 16159 个可成药的药效团模型和 51431 个配体药效团模型。与我们上一次更新相比，扩展后的目标数据涵盖了 450 种适应症和 4800 种分子功能，而此前的数据仅涵盖了 110 种适应症和 349 种分子功能。此外，新的网络服务器与通过标准分数实现的识别药物靶点的统计学意义上的排名相结合。它还具有改进的用户界面。该网络服务器可免费在 http://lilab.ecust.edu.cn/pharmmapper/ 上使用。
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