School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China.
Bioinformatics. 2013 Jul 15;29(14):1827-9. doi: 10.1093/bioinformatics/btt270. Epub 2013 May 27.
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.
http://lilab.ecust.edu.cn/chemmapper/.
xfliu@ecust.edu.cn or hlli@ecust.edu.cn
Supplementary data are available at Bioinformatics online.
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。
http://lilab.ecust.edu.cn/chemmapper/。
xfliu@ecust.edu.cn 或 hlli@ecust.edu.cn
补充数据可在“Bioinformatics”在线获取。
