药物发现中常用化合物库特征描述与对比分析

引用本文: 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. doi: 10.3866/PKU.WHXB201208241 shu

Citation: DING Xin-Qiang, WU Zhi-Yin, JIN Hong-Wei, LIU Zhen-Ming. Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery[J]. Acta Physico-Chimica Sinica, 2012, 28(10): 2401-2410. doi: 10.3866/PKU.WHXB201208241 shu

药物发现中常用化合物库特征描述与对比分析

基金项目:
国家高技术研究发展计划(863)(2012AA020308) (863)(2012AA020308)

国家自然科学基金(20972010)资助项目 (20972010)

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:

English

Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery

1.
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 Date: 02 July 2012
Available Online: 26 September 2012
Fund Project:
国家高技术研究发展计划(863)(2012AA020308)

国家自然科学基金(20972010)资助项目

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:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

药物发现中常用化合物库特征描述与对比分析

English

Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

药物发现中常用化合物库特征描述与对比分析

English

Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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