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.

译文

:考虑到一系列吡咯并吡啶酮衍生物作为对细胞分裂周期7​​(Cdc7)的特异性抑制剂,并通过QSAR和对接方法分析了这些化合物的功效,以更深入地了解Cdc7的相互作用机理和配体选择性。通过回归分析,发现基于Grid得分和Zou-GB / SA得分的预测模型分别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,使用Zou-GB / SA得分的验证集中预测值的偏差小于使用Grid得分的预测值,这表明基于Zou-GB / SA得分的模型提供了更大的准确性。预测Cdc7抑制剂效力的有效方法。

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