中文摘要：

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.

英文摘要：

A hologram quantitative structure-activity relationship （HQSAR） studies were conducted on a series of 34 S-DABO analogues as HIV-1 reverse transcriptase inhibitors. The influences of fragment distinction, fragment size and the hologram length on the quality of the models were investigated. The best HQSAR model was obtained for the 26 training set compounds showing cross-validated q2 value of 0.755 and conventional r2 value of 0.949. The model was then externally validated using a test set of eight compounds and the predicted values were in good agreement with the experimental results （r^2pred=0.95）. The color code analysis based on the obtained HQSAR model provided useful insights into the chemical and structural features of S-DABO derivatives for their HIV-1 inhibitory potency and should be useful for the design of new potent anti-HIV-1 agents.