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学科主题: 计算机化学
题名: Cross-Mapping of Protein - Ligand Binding Data Between ChEMBL and PDBbind
其他题名: ChEMBL和PDBbind数据库中的配体-受体亲和数据的相互关系
作者: Liu ZH(刘志海)1; Li J(李婕)1; Liu J(刘杰)1; Liu YC(刘宇晨)1; Nie W(聂伟)1; Han L(韩莉)1; Li Y(李嫣)1; Wang RX(王任小)1
通讯作者: 王任小
刊名: Mol. Inf.
发表日期: 2015
DOI: 10.1002/minf.201500010
卷: 34, 期:8, 页:568-576
收录类别: SCI
文章类型: 论文
英文摘要: The ChEMBL database is a valuable open data source, which provides a comprehensive collection of binding data, functional and ADMET properties of bioactive compounds. The PDBbind database has a more focused scope, i.e. collecting binding data for the protein-ligand complexes in the Protein Data Bank. Currently, the PDBbind collection of binding data is rather modest as compared to the ChEMBL collection (approximate to 13000 versus approximate to 1.3 million). One may suspect if the former is actually a subset of the latter. In this study, we mapped the molecular information and protein-ligand binding data in PDBbind to the records in ChEMBL, and then analyzed the overlap between the binding data recorded in these two databases. Our results indicate that only approximate to 20% of the binding data in PDBbind can find their counterparts in ChEMBL. Thus, the PDBbind collection of binding data is largely complementary to the ChEMBL collection. We also reveal two reasons accounting for the low overlap between two databases: First, only a minor fraction of the protein-ligand complexes in PDBbind is covered by ChEMBL; Second, the literature spaces screened by these two databases do not have a substantial overlap either. The value of focused databases versus more comprehensive ones is demonstrated by our study.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000359920700006
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/39823
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: 1.中科院上海有机化学研究所, 生命有机化学国家重点实验室
2.澳门科技大学

Recommended Citation:
Liu ZH,Li J,Liu J,et al. Cross-Mapping of Protein - Ligand Binding Data Between ChEMBL and PDBbind[J]. Mol. Inf.,2015,34(8):568-576.
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