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.
Combinatorial Chemistry & High Throughput Screening
Title: NMR and In silico Screening
Volume: 5 Issue: 8
Author(s): Simon Rudisser and Wolfgang Jahnke
Affiliation:
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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Cite this article as:
Simon Rudisser and Wolfgang Jahnke , NMR and In silico Screening, Combinatorial Chemistry & High Throughput Screening 2002; 5 (8) . https://dx.doi.org/10.2174/1386207023329987
DOI https://dx.doi.org/10.2174/1386207023329987 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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