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Combinatorial Chemistry & High Throughput Screening

Editor-in-Chief

ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

NMR and In silico Screening

Author(s): Simon Rudisser and Wolfgang Jahnke

Volume 5, Issue 8, 2002

Page: [591 - 603] Pages: 13

DOI: 10.2174/1386207023329987

Price: $65

Abstract

NMR-based screening and virtual, or in silico, screening can be highly complementary and synergistic. NMR-based screening is a rapid and reliable method for validating hits that come from in silico screens. In addition, ligand-binding data derived from NMR-based screens can focus and direct subsequent in silico screening. We will first give a short overview of existing NMR and in silico screening methods, discuss the drawbacks associated with each, and finally present applications that highlight the combination of the two technologies.


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