Computer-based de novo design of drug-like molecules

被引：618

作者：

Schneider, G ^{[1
]}

Fechner, U ^{[1
]}

机构：

[1] Goethe Univ Frankfurt, Inst Organ Chem & Chem Biol, Beilstein Endowed Chair Cheminformat, D-60439 Frankfurt, Germany

来源：

NATURE REVIEWS DRUG DISCOVERY | 2005年 / 4卷 / 08期

关键词：

D O I：

10.1038/nrd1799

中图分类号：

Q81 [生物工程学（生物技术）]; Q93 [微生物学];

学科分类号：

071005 ; 0836 ; 090102 ; 100705 ;

摘要：

Ever since the first automated de novo design techniques were conceived only 15 years ago, the computer-based design of hit and lead structure candidates has emerged as a complementary approach to high-throughput screening. Although many challenges remain, de novo design supports drug discovery projects by generating novel pharmaceutically active agents with desired properties in a cost- and time-efficient manner. In this review, we outline the various design concepts and highlight current developments in computer-based de novo design.

引用

页码：649 / 663

页数：15

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