用MATLAB程序预测地平类药物的熔点

摘要

分析地平类药物分子结构和熔点之间关系,编制相应的MATLAB程序,分别建立回归方程和人工神经网络2种方法的模型.选取14个地平类药物作为回归方程和人工神经网络2种方法建模的样本,再选另外4个地平类药物作验证,分别进行2种方式的建模和测试对比.结果表明:人工神经网络模型比回归方程方法在预测地平类药物的熔点时取得更加准确的估计.%Two models of regression equation (RE) and artificial neural network (ANN) are established by analyzing the relationship between the dipine drugs' molecular structure and melting points and compiling the MATLAB program. Selecting 14 dipine drugs as the modeling samples of RE and ANN methods and other 4 dipine drugs for verification, the two models are compared. And results show that the ANN model is more accurate in forecasting the drugs' melting point than the RE method.