三维原子场作用全息矢量用于二氢叶酸还原酶抑制剂及苦味二肽QSAR研究

将三维原子场作用全息矢量用于表征68个二氢叶酸还原酶抑制剂和48个苦味二肽结构, 分别以多元线性回归和偏最小二乘建模, 取得优良结果. 对前者建模得复相关系数Rmm2=0.893, 交互检验相关系数RCV2=0.853, 对后者建模得Rmm2=0.936, RCV2=0.849. 结果表明3D-HoVAIF能够较好表征两类分子结构, 具有物化意义明确及结果易解释特点, 值得进一步应用推广.

Study on Quantitative Structure-Activity Relationship by 3D Holographic Vector of Atomic Interaction Field

A novel method based on three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was employed to express 3D structures of 68 dihydrofolate reductase(DHFR) inhibitors and 48 bitter tasting thresholds(BTT). Better model was developed based on multiple linear regression (MLR) through a stepwise manner for DHFR and genetic arithmetic-partial least square for BTT, and the following results were obtained: the multiple correlation coefficient (R2 mm) of 0.893 and 0.936, the cross validated R2cv of 0.853 and 0.849 by the leave-one-out procedure, respectively.Satisfactory results showed that information related to biological activities of DHFR and BTT can preferably be expressed by 3D-HoVAIF with definite physical and chemical meaning, easy interpretation, and well understanding, which may become a useful structural expression technique to study quantitative structure-activity relationships (QSAR) for various bioactive substances.