文献类型：期刊文献

英文题名：PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database

作者：Wang, Xia[1];Shen, Yihang[2];Wang, Shiwei[2];Li, Shiliang[1];Zhang, Weilin[2];Liu, Xiaofeng[1];Lai, Luhua[2];Pei, Jianfeng[2];Li, Honglin[1]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab New Drug Design, Sch Pharm, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[2]Peking Univ, Coll Chem & Mol Engn, State Key Lab Struct Chem Unstable & Stable Speci, Ctr Quantitat Biol AAIS & BNLMS, Beijing 100871, Peoples R China

年份：2017

卷号：45

期号：W1

起止页码：W356

外文期刊名：NUCLEIC ACIDS RESEARCH

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000404427000053)】；

基金：National Key Research and Development Program [2016YFA0502304, 2016YFA0502303, in part]; National Natural Science Foundation of China [81230090, 81273436]. Funding for open access charge: National Key Research and Development Program [2016YFA0502304, 2016YFA0502303, in part].

语种：英文

摘要：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 back-end 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/.