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  • Title: 3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy.
    Author: Aboye TL, Sobhia ME, Bharatam PV.
    Journal: Bioorg Med Chem; 2004 May 15; 12(10):2709-15. PubMed ID: 15110852.
    Abstract:
    PDHK is a highly specific enzyme, which inhibits PDC thereby reducing the conversion of pyruvate to AcetylCoA leading to increased glucose and lactate level contributing to various pathological disease states. 3D-QSAR CoMFA studies were performed on diverse PDHK inhibitors based on maximum common substructural alignments of different classes of molecules with the selected reference molecule using a divide and conquer strategy. Statistically robust CoMFA model was obtained with a cross-validated correlation coefficient of 0.561 and conventional correlation coefficient of 0.990. Predictive correlation coefficient r2(pred) was found to be 0.875.
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