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ScafBank: a public comprehensive Scaffold database to support molecular hopping

文献类型：期刊论文

作者Yan, Bi-bo1; Xue, Meng-zhu2; Xiong, Bing2; Liu, Ke1; Hu, Ding-yu2; Shen, Jing-kang2
刊名ACTA PHARMACOLOGICA SINICA
出版日期2009-02
卷号30期号:2页码:251-258
关键词chemoinformatics privileged structure scaffold database molecular hopping
ISSN号1671-4083
DOI10.1038/aps.2008.22
文献子类Article
英文摘要Aim: The search for molecules whose bioactivities are similar to those of given compounds or to optimize the initial lead compounds from high throughput screening has attracted increasing interest in recent years. Our goal is to provide a publically searchable database of scaffolds out from a large collection of existing chemical molecules. Results: Although a number of in silico methods have emerged to facilitate this process, which has become known as "scaffold hopping" or "molecular hopping", there is an urgent need for a database system to provide such valuable data in the drug design field. Here we have systematically analyzed a collection of commercially available small molecule databases and a bioactive compound database to identify unique scaffolds and we have built apublically searchable database. The analysis of approximately 4 800 000 of these compounds identified 241 824 unique scaffolds, which are stored in a relational database (http://202.127.30.184:8080/db.html). Each entry in the database is associated with a molecular occurrence and includes its distribution of molecular properties, such as molecular weight, logP, hydrogen bond acceptor number, hydrogen bond donor number, rotatable bond number and ring number. More importantly, for scaffolds derived from the bioactive compounds database, it also contains the original compounds and their target information. Conclusion: This Web-based database system could help researchers in the fields of medicinal and organic chemistry to design novel molecules with properties similar to the original compounds, but built on novel scaffolds.
WOS关键词MEDICINAL CHEMISTRY ; DISCOVERY ; LIMITATIONS
资助项目National Natural Science Foundation of China[30600784] ; Knowledge Innovation Program of the Chinese Academy of Sciences[SIMM0709QN-18] ; [O7G602R012]
WOS研究方向Chemistry ; Pharmacology & Pharmacy
语种英语
CSCD记录号CSCD:3628624
WOS记录号WOS:000263416100014
出版者ACTA PHARMACOLOGICA SINICA
源URL[http://119.78.100.183/handle/2S10ELR8/279322]  
专题药物化学研究室
中科院受体结构与功能重点实验室
新药研究国家重点实验室
通讯作者Xiong, Bing
作者单位1.Yangtze Univ, Elect & Informat Coll, Jinzhou 434023, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China;
推荐引用方式
GB/T 7714		 Yan, Bi-bo,Xue, Meng-zhu,Xiong, Bing,et al. ScafBank: a public comprehensive Scaffold database to support molecular hopping[J]. ACTA PHARMACOLOGICA SINICA,2009,30(2):251-258.
APA Yan, Bi-bo,Xue, Meng-zhu,Xiong, Bing,Liu, Ke,Hu, Ding-yu,&Shen, Jing-kang.(2009).ScafBank: a public comprehensive Scaffold database to support molecular hopping.ACTA PHARMACOLOGICA SINICA,30(2),251-258.
MLA Yan, Bi-bo,et al."ScafBank: a public comprehensive Scaffold database to support molecular hopping".ACTA PHARMACOLOGICA SINICA 30.2(2009):251-258.

入库方式： OAI收割

来源：上海药物研究所

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