Review
Nature Reviews Drug Discovery 4, 649-663 (August 2005) | doi:10.1038/nrd1799
Computer-based de novo design of drug-like molecules
Gisbert Schneider1 & Uli Fechner1 About the authors
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.
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Author affiliations
- Johann Wolfgang Goethe-University, Institute of Organic Chemistry and Chemical Biology, Beilstein Endowed Chair for Cheminformatics, Marie-Curie-Str. 11 D-60439 Frankfurt am Main, Germany
Correspondence to: Gisbert Schneider1 Email: gisbert.schneider@modlab.de
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