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Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery
Ding Xin-Qiang1; Wu Zhi-Yin2,3; Jin Hong-Wei1; Liu Zhen-Ming1,2
关键词Virtual Screening Chemical Library Molecular Diversity Chemical Space Molecular Scaffold
刊名ACTA PHYSICO-CHIMICA SINICA
2012-10-01
DOI10.3866/PKU.WHXB201208241
28期:10页:2401-2410
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Chemistry, Physical
资助者National High-Tech Research and Development Program of China (863) ; National Natural Science Foundation of China ; National High-Tech Research and Development Program of China (863) ; National Natural Science Foundation of China
研究领域[WOS]Chemistry
关键词[WOS]NATURAL-PRODUCTS ; CHEMISTRY ; BIOLOGY
英文摘要

With the development of computer technology and software for molecular modeling, virtual screening plays an important role in drug discovery. In the flow of virtual screening, high quality compound libraries used are essential for success. In this paper, we analyzed two known drug libraries, a natural product library, compounds from plants used for traditional Chinese medicines (TCM), two frequently used commercial libraries, and a compound library in home. Features of these libraries were extracted and compared for molecular diversity, chemical space, and molecular scaffolds. We found similarities between drugs and the compounds used for TCM, which indicates TCM could be useful for virtual screening. These results aid understand of the chemical characteristics used in virtual screening libraries.

语种中文
所属项目编号2012AA020308 ; 20972010
资助者National High-Tech Research and Development Program of China (863) ; National Natural Science Foundation of China ; National High-Tech Research and Development Program of China (863) ; National Natural Science Foundation of China
WOS记录号WOS:000310181300021
引用统计
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/51659
专题北京大学药学院
作者单位1.Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China
2.Peking Univ, Ctr Theoret Biol, Beijing 100871, Peoples R China
3.Chinese Acad Med Sci, Peking Union Med Coll, Inst Med Plant Dev, Beijing 100094, Peoples R China
推荐引用方式
GB/T 7714
Ding Xin-Qiang,Wu Zhi-Yin,Jin Hong-Wei,et al. Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery[J]. ACTA PHYSICO-CHIMICA SINICA,2012,28(10):2401-2410.
APA Ding Xin-Qiang,Wu Zhi-Yin,Jin Hong-Wei,&Liu Zhen-Ming.(2012).Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery.ACTA PHYSICO-CHIMICA SINICA,28(10),2401-2410.
MLA Ding Xin-Qiang,et al."Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery".ACTA PHYSICO-CHIMICA SINICA 28.10(2012):2401-2410.
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