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A recent discovery of aromatase crystal structure triggered the efforts to design novel aromatase inhibitors for breast cancer therapy. While correlating docking scores with inhibitory potencies of known ligands, feeble robustness of scoring functions toward prediction was observed. This prompted us to develop new prediction models using stepwise regression analysis based on consensus of different docking and their scoring methods (GOLD, LIGANDFIT, and GLIDE). Quantitative structure-activity relationships were developed between the aromatase inhibitory activity (pIC 50 ) of flavonoid derivatives (n = 39) and docking scores and docking descriptors. QSAR models have been validated internally [using leave-oneout cross-validated r 2 cv (LOO À Q2 )] and externally to ensure the predictive capacity of the models.

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Design, Microwave-Assisted Synthesis and in silico Docking Studies of New 4H-Pyrimido[2,1-b]benzothiazole-2-arylamino-3-cyano-4-ones (III) as PossibleAdenosine A2B Receptor Antagonists. -(BALAKUMAR, C.; KISHORE, D. P.; RAO, K. V.; NARAYANA, B. L.; RAJWINDER, K.; RAJKUMAR, V.; RAO*, A. R.; Indian J.