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采用分子全息定量构效关系(HQSAR)方法,研究了34个HIV-1逆转录酶抑制剂S-DABOs类化合物的结构与活性之间的关系.讨论了分子碎片大小、碎片区分参数以及分子全息长度对模型的影响.以26个化合物构成的训练集所建最优模型的交叉验证相关系数q2为0.755,相关系数r2为0.949.对8个化合物构成的测试集进行了预测,其预测相关系数r2pred为0.95,表明所建模型不仅有较高的拟合能力,还有良好的预测能力.最后,利用HQSAR模型的色码表示,探讨了对S-DABOs类似物的活性起重要作用的结构与片段,为此类化合物的进一步结构改造与优化提供理论指导.
The relationship between structure and activity of 34 HIV-1 reverse transcriptase inhibitor S-DABOs was studied by using molecular holographic quantitative structure-activity relationship (HQSAR) method. The effects of molecular fragment size, fragmentation parameters and molecular holography Length of the model.The training set of 26 compounds constructed cross-validation correlation coefficient q2 of 0.755, the correlation coefficient r2 is 0.949.The test set composed of eight compounds was predicted, and its prediction correlation coefficient r2pred is 0.95, indicating that the model not only has a high ability to fit, but also has a good ability to predict.Finally, using the HQSAR color code representation to explore the S-DABOs analogues play an important role in the structure and activity Fragment, for the further structural transformation and optimization of these compounds provide theoretical guidance.