| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1373847 | Bioorganic & Medicinal Chemistry Letters | 2006 | 9 Pages |
Abstract
From in silico docking and COMPARE analysis, novel inhibitors of human NAD(P)H quinone oxidoreductase (NQO1) have been identified from the NCI compound database, the most potent of which has an observed IC50 of 0.7 μM. The inhibitors exhibit a diverse range of scaffolds. The ability of docking calculations to predict experimentally determined binding affinities for NQO1 is discussed, considering the influence of target flexibility and scoring function.
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Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Karen A. Nolan, David J. Timson, Ian J. Stratford, Richard A. Bryce,