计算机科学
药物发现
药品
铅(地质)
计算生物学
生物信息学
数据科学
医学
药理学
生物
古生物学
作者
Gisbert Schneider,Uli Fechner
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.
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