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采用支持向量机回归(SVR)方法研究了39个麻醉药毒性的定量构效关系,基于留一法交叉验证的结果,模型的相关系数为0.970。结果表明,所建SVR模型的精度高于逆传播人工神经网络(BPANN)、多元线性回归(MLR)和偏最小二乘法(PLS)所得的结果。
The SVR method was used to study the quantitative structure-activity relationship of 39 narcotic drugs. The correlation coefficient of the model was 0.970 based on the cross-validation of the one-residue method. The results show that the accuracy of SVR model is higher than that of BPANN, MLR and PLS.