Designing natural product-like virtual libraries using deep molecule generative models

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

作者机构：State Key Laboratory of Natural and Biomimetic DrugsSchool of Pharmaceutical SciencesPeking University Health Science CenterBeijing 100191China 

基　　金：The National Natural Science Foundation of China(Grant No.81573273,81673279,21572010 and 21772005) National Major Scientific and Technological Special Project for"Significant New Drugs Development"(Grant No.2018ZX09735001-003) 

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

年 卷 期：2018年第27卷第7期

页      码：451-459页

摘      要：Natural products（NPs） have long been recognized as a valuable resource for drug discovery, and bringing NP-related features to virtual libraries is believed to be an effective way to increase the coverage of druggable chemical space. Here, deep learning-based molecule generative model, which is a recent technique in de novo molecule design, was applied to generate virtual libraries with NP-like properties. Results demonstrated that the model was effective in generating molecules that highly resemble NPs. Moreover, the model was also found to be capable of generating NP-like molecules that were also easy to synthesize, significantly increasing the practical value of the compound library.

主 题 词：Natural product Deep learning Generative model Virtual library design 

学科分类：1007[医学-药学类] 10[医学] 

核心收录：

D　O　I：10.5246/jcps.2018.07.046

馆 藏 号：203305019...