Cheminformatics analysis of natural products and indication distribution prediction

作     者：Xin Zhou Yibo Li Chuanyu Lv Zhenming Liu Liangren Zhang 周鑫;李亦博;吕传宇;刘振明;张亮仁

作者机构：Department of Medicinal Chemistry School of Pharmaceutical Sciences Peking University Health Science Center Beijing 100191 China 

基　　金：The National Natural Science Foundation of China(Grant No.21572010B020601) 

出 版 物：《Journal of Chinese Pharmaceutical Sciences》 (中国药学（英文版）)

年 卷 期：2017年第26卷第9期

页      码：635-641页

摘      要：As a valuable resource for drug discovery, natural products remain largely unexplored. The cheminformatics analysis of natural product databases could help us know better about natural products, providing valuable information in drug design. In this study, we collected an in-home natural product library consisting of more than 220 000 molecules. The results showed that natural products were distributed more diversely than synthetic compounds and approved drugs in chemical space, and natural products still possessed better scaffold diversity. Besides, natural product scaffolds had more potential in some specific indications, such as antiarthritic, antihypertensive, antiallergic and analgesic. However, the utilization rate of natural product scaffolds is relatively low, especially in terms of potential indications. Therefore, we recommend the greater use of natural products while designing lead libraries.

主 题 词：Natural products Feature analysis Indication prediction 

学科分类：1007[医学-药学类] 100701[100701] 10[医学] 

核心收录：

D　O　I：10.5246/jcps.2017.09.071

馆 藏 号：203267503...