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学科主题: 计算机化学
题名: PDB-wide collection of binding data: current status of the PDBbind database
其他题名: PDB数据库亲和性数据的广泛收集: PDBbind数据库的现状
作者: Liu ZH(刘志海); Li Y(李嫣); Han L(韩莉); Li J(李婕); Liu J(刘杰); Zhao ZX(赵志雄); Nie W(聂伟); Liu YC(刘宇晨); Wang RX(王任小)
通讯作者: 王任小
刊名: Bioinformatics
发表日期: 2015
DOI: 10.1093/bioinformatics/btu626
卷: 31, 期:3, 页:405-412
收录类别: SCI
文章类型: 论文
英文摘要: Motivation: Molecular recognition between biological macromolecules and organic small molecules plays an important role in various life processes. Both structural information and binding data of biomolecular complexes are indispensable for depicting the underlying mechanism in such an event. The PDBbind database was created to collect experimentally measured binding data for the biomolecular complexes throughout the Protein Data Bank (PDB). It thus provides the linkage between structural information and energetic properties of biomolecular complexes, which is especially desirable for computational studies or statistical analyses. Results: Since its first public release in 2004, the PDBbind database has been updated on an annual basis. The latest release (version 2013) provides experimental binding affinity data for 10 776 biomolecular complexes in PDB, including 8302 protein-ligand complexes and 2474 other types of complexes. In this article, we will describe the current methods used for compiling PDBbind and the updated status of this database. We will also review some typical applications of PDBbind published in the scientific literature. Availability and implementation: All contents of this database are freely accessible at the PDBbind-CN Web server at http://www.pdbbind-cn.org/.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000350058800015
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/39820
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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作者单位: 中科院上海有机化学研究所

Recommended Citation:
Liu ZH,Li Y,Han L,et al. PDB-wide collection of binding data: current status of the PDBbind database[J]. Bioinformatics,2015,31(3):405-412.
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