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目的:为了定量解释12-LOX抑制剂活性和结构的关系,得到分子优化的方向。方法:从文献中得到一系列化合物,进行Topomer Co MFA研究。结果:模型具有良好统计学意义,分别为N=7,Q2=0.540,R2=0.952,F=162.3,SEE=0.14,Stderr=0.44,R2pred=5.52。结论:计算值与测量值的低偏差表示模型具有较强的预测能力,等势图和假设的结合模式提供了选择性的合理解释,这将指导进一步的研究。
OBJECTIVE: In order to quantitatively explain the relationship between the structure and activity of 12-LOX inhibitors, the direction of molecular optimization was obtained. Methods: A series of compounds were obtained from the literature for Topomer Co MFA studies. Results: The model was of good statistical significance with N = 7, Q2 = 0.540, R2 = 0.952, F = 162.3, SEE = 0.14, Stderr = 0.44, R2pred = 5.52. CONCLUSIONS: The low deviation between the calculated and measured values indicates that the model has strong predictive power. The combination of the equipotential graph and the hypothesis provides a selective and reasonable explanation, which will guide further research.