通过量子化学方法计算了 1 4个新型嘧啶硫代水杨酸衍生物的量化参数 ,运用分子力学进行完全构象优化进而计算了分子几何形状等参数。对这些化合物抑制乙酰乳酸合成酶 (ALS)活性进行了QSAR分析 ,结果表明 ,空间因素及静电效应是影响构效关系的主要因素 ,神经网络法得到较优预测结果。 Quantum chemical methods were used to calculate the quantitative parameters of 14 novel pyrimidinethiosalicylic acid derivatives. The complete conformational optimization was carried out by using molecular mechanics to calculate the molecular geometry and other parameters. The QSAR analysis of the inhibitory activity of these compounds on the activity of acetolactate synthase (ALS) showed that the spatial and electrostatic effects were the main factors affecting the structure-activity relationship, and the neural network method gave a better prediction result.