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.
|Number of pages||9|
|Journal||Bioorganic and Medicinal Chemistry Letters|
|Publication status||Published - 15 Dec 2006|
- Rational drug design
- Scoring functions
- Virtual screening