Pla-Franco Jordi, Gálvez-Llompart María, Gálvez Jorge, García-Domenech Ramón
Molecular Connectivity and Drug Design Research Unit, Faculty of Pharmacy, Department of Physical Chemistry, University of Valencia Avd, V.A. Estellés, s/n 46100-Burjassot, Valencia, Spain; E-Mails:
Int J Mol Sci. 2011 Feb 22;12(2):1281-92. doi: 10.3390/ijms12021281.
Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-inflammatory activity.
基于多元线性回归分析构建了拓扑数学模型，以预测在环境友好条件下利用微波辐射合成的一组杂环脒衍生物的反应产率和抗炎活性。选择了两个各含三个变量的模型。通过交叉验证和随机化测试对模型进行了验证。最终结果表明预测结果与实验结果吻合良好，证实了该方法的稳健性。这些模型还能够对虚拟库进行筛选，以寻找预计具有更高反应产率和抗炎活性值的新型脒衍生物。
