TIPdb - 3D：台湾本土植物中植物化学物质的三维结构数据库。
TIPdb-3D: the three-dimensional structure database of phytochemicals from Taiwan indigenous plants.
作者信息
Tung Chun-Wei, Lin Ying-Chi, Chang Hsun-Shuo, Wang Chia-Chi, Chen Ih-Sheng, Jheng Jhao-Liang, Li Jih-Heng
机构信息
School of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, TaiwanSchool of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, TaiwanSchool of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, Taiwan
School of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, TaiwanSchool of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, Taiwan.
出版信息
Database (Oxford). 2014 Jun 13;2014. doi: 10.1093/database/bau055. Print 2014.
The rich indigenous and endemic plants in Taiwan serve as a resourceful bank for biologically active phytochemicals. Based on our TIPdb database curating bioactive phytochemicals from Taiwan indigenous plants, this study presents a three-dimensional (3D) chemical structure database named TIPdb-3D to support the discovery of novel pharmacologically active compounds. The Merck Molecular Force Field (MMFF94) was used to generate 3D structures of phytochemicals in TIPdb. The 3D structures could facilitate the analysis of 3D quantitative structure-activity relationship, the exploration of chemical space and the identification of potential pharmacologically active compounds using protein-ligand docking. Database URL: http://cwtung.kmu.edu.tw/tipdb.
台湾丰富的本土及特有植物是生物活性植物化学物质的宝贵资源库。基于我们从台湾本土植物中筛选生物活性植物化学物质的TIPdb数据库，本研究提出了一个名为TIPdb - 3D的三维（3D）化学结构数据库，以支持新型药理活性化合物的发现。采用默克分子力场（MMFF94）生成TIPdb中植物化学物质的3D结构。这些3D结构有助于三维定量构效关系分析、化学空间探索以及使用蛋白质 - 配体对接识别潜在的药理活性化合物。数据库网址：http://cwtung.kmu.edu.tw/tipdb 。
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