Pharmacy College, Henan University of Traditional Chinese Medicine, Zhengzhou 450046, China.
Eur J Pharm Sci. 2013 Nov 20;50(3-4):323-34. doi: 10.1016/j.ejps.2013.07.013. Epub 2013 Aug 8.
A series of pyrrolopyridinone derivatives as specific inhibitors towards the cell division cycle 7 (Cdc7) was taken into account, and the efficacy of these compounds was analyzed by QSAR and docking approaches to gain deeper insights into the interaction mechanism and ligands selectivity for Cdc7. By regression analysis the prediction models based on Grid score and Zou-GB/SA score were found, respectively with good quality of fits (r(2)=0.748, 0.951; r(cv)(2)=0.712, 0.839). The accuracy of the models was validated by test set and the deviation of the predicted values in validation set using Zou-GB/SA score was smaller than that using Grid score, suggesting that the model based on Zou-GB/SA score provides a more effective method for predicting potencies of Cdc7 inhibitors.
考虑了一系列作为细胞分裂周期 7 (Cdc7) 特异性抑制剂的吡咯并吡啶酮衍生物，并通过 QSAR 和对接方法分析了这些化合物的功效，以深入了解 Cdc7 的相互作用机制和配体选择性。通过回归分析，发现基于网格评分和 Zou-GB/SA 评分的预测模型具有良好的拟合质量（r(2)=0.748, 0.951; r(cv)(2)=0.712, 0.839）。通过测试集验证了模型的准确性，并且使用 Zou-GB/SA 评分的预测值在验证集中的偏差小于使用网格评分的预测值，这表明基于 Zou-GB/SA 评分的模型为预测 Cdc7 抑制剂的效力提供了一种更有效的方法。
