摘要
提取量子化学参数来表征苯甲酸类化合物的结构 ,应用多元回归方法和人工神经网法在该类化合物的结构和 p Ka 值间构造了二维空间的数学模型 ,并进一步运用 Co MFA法在三维空间进行研究。人工神经网络法和 Co MFA法获得了比较好的结果 ,同时 ,讨论了空间作用和静电作用对 p Ka值的影响。
The quantum-chemical descriptors were used on the study of structures of benzoic acid derivatives and their pK_a values, and the algorithms of multiple linear regression(MLR) and artificial neural network(ANN) were applied for 2D-QSPR. The comparative molecular field analysis(CoMFA) method was used for 3D-QSPR. Better results have been obtained. The influences of steric and electrostatic effects were discussed.
出处
《应用化学》
CAS
CSCD
北大核心
2002年第11期1054-1058,共5页
Chinese Journal of Applied Chemistry
基金
国家自然科学基金资助项目 (2 0 0 770 2 6)
