Format

Send to

Choose Destination
Nat Rev Drug Discov. 2005 Aug;4(8):649-63.

Computer-based de novo design of drug-like molecules.

Author information

1
Johann Wolfgang Goethe-University, Institute of Organic Chemistry and Chemical Biology, Marie-Curie-Str. 11 D-60439 Frankfurt am Main, Germany. gisbert.schneider@modlab.de

Abstract

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.

PMID:
16056391
DOI:
10.1038/nrd1799
[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for Nature Publishing Group
Loading ...
Support Center