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利用比较分子场分析 (Co MFA)方法 ,对 2 0种嘧啶 (氧 )苯甲酸类化合物进行了三维定量构效关系(3 D-QSAR)研究。得到了具有较强预测能力的 QSAR模型。并对此模型进行了验证 ,在此基础上 ,设计了具有更高活性的化合物。
Three-dimensional quantitative structure-activity relationship (3 D-QSAR) studies of 20 pyrimidine (oxy) benzoic acids were performed using comparative molecular field analysis (CoMFA). The QSAR model with strong predictive ability is obtained. The model was validated. Based on this, a more active compound was designed.