药物发现中常用化合物库特征描述与对比分析

doi:10.3866/PKU.WHXB201208241

物理化学学报 >> 2012, Vol. 28 >> Issue (10): 2401-2410.doi: 10.3866/PKU.WHXB201208241

药物发现中常用化合物库特征描述与对比分析

丁新强¹, 武治印^2,3, 金宏威¹, 刘振明^1,2

1. 北京大学药学院, 北京大学天然药物及仿生药物国家重点实验室, 北京 100191;
2. 北京大学理论生物学中心, 北京 100871;
3. 中国医学科学院/中国协和医科大学药用植物研究所, 北京 100094

收稿日期:2012-07-02 修回日期:2012-08-23 发布日期:2012-09-26
通讯作者: 刘振明 E-mail:zmliu@BJMU.edu.cn
基金资助:
国家高技术研究发展计划(863)(2012AA020308)和国家自然科学基金(20972010)资助项目

Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery

DING Xin-Qiang¹, WU Zhi-Yin^2,3, JIN Hong-Wei¹, LIU Zhen-Ming^1,2

1. State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University Health Science Center, Beijing 100191, P. R. China;
2. Center for Theoretical Biology, Peking University, Beijing, 100871, P. R. China;
3. Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences-Peking Union Medical College, Beijing 100094, P. R. China

Received:2012-07-02 Revised:2012-08-23 Published:2012-09-26
Supported by:
The project was supported by the National High-Tech Research and Development Program of China (863) (2012AA020308) and Nation Natural Science Foundation of China (20972010).

摘要/Abstract

摘要：

随着计算技术的发展和分子模拟软件的日趋成熟, 虚拟筛选已经在药物发现过程中发挥着越来越重要的作用. 在虚拟筛选过程中, 所使用化合物库的质量对先导化合物发现的成功率起着至关重要的作用. 本文通过对已知药物库、天然产物库、中药原植物化学成分库、筛选常用商业化合物库以及研究者所在实验室建立的化合物库的分析比较, 从化合物库的分子多样性、化学空间和分子骨架等多个方面提取并对比每一种化合物库的特征, 发现了已知药物库与中药原植物化学成分库的特征相似性, 揭示了中药原植物化学成分库作为筛选库的类药性优势, 并且深化了对几种筛选用化合物库特征的认识和理解.

关键词: 虚拟筛选, 化合物库, 分子多样性, 化学空间, 分子骨架

Abstract:

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.

Key words: Virtual screening, Chemical library, Molecular diversity, Chemical space, Molecular scaffold

丁新强, 武治印, 金宏威, 刘振明. 药物发现中常用化合物库特征描述与对比分析[J]. 物理化学学报, 2012, 28(10): 2401-2410.

DING Xin-Qiang, WU Zhi-Yin, JIN Hong-Wei, LIU Zhen-Ming. Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery[J]. Acta Phys. -Chim. Sin., 2012, 28(10): 2401-2410.

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB201208241

https://www.whxb.pku.edu.cn/CN/Y2012/V28/I10/2401

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药物发现中常用化合物库特征描述与对比分析

Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery

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