ChemMapper：一个基于分子 3D 相似性方法的多功能网络服务器，用于探索药理学和化学结构关联。
ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method.
机构信息
School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China.
出版信息
Bioinformatics. 2013 Jul 15;29(14):1827-9. doi: 10.1093/bioinformatics/btt270. Epub 2013 May 27.
SUMMARY
ChemMapper is an online platform to predict polypharmacology effect and mode of action for small molecules based on 3D similarity computation. ChemMapper collects >350 000 chemical structures with bioactivities and associated target annotations (as well as >3 000 000 non-annotated compounds for virtual screening). Taking the user-provided chemical structure as the query, the top most similar compounds in terms of 3D similarity are returned with associated pharmacology annotations. ChemMapper is designed to provide versatile services in a variety of chemogenomics, drug repurposing, polypharmacology, novel bioactive compounds identification and scaffold hopping studies.
AVAILABILITY
http://lilab.ecust.edu.cn/chemmapper/.
CONTACT
xfliu@ecust.edu.cn or hlli@ecust.edu.cn
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
摘要
ChemMapper 是一个在线平台，可基于 3D 相似性计算来预测小分子的多药理学效应和作用模式。ChemMapper 收集了超过 35 万个具有生物活性和相关靶标注释的化学结构（以及超过 300 万个用于虚拟筛选的无注释化合物）。以用户提供的化学结构作为查询，根据 3D 相似性返回最相似的化合物，并提供相关的药理学注释。ChemMapper 旨在为各种化学生物组学、药物再利用、多药理学、新型生物活性化合物鉴定和骨架跳跃研究提供多种服务。
网址
http://lilab.ecust.edu.cn/chemmapper/。
联系人
xfliu@ecust.edu.cn 或 hlli@ecust.edu.cn
补充信息
补充数据可在“Bioinformatics”在线获取。
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