Prediction of retention indices of drugs based on immobilized artificial membrane chromatography using Projection Pursuit Regression and Local Lazy Regression.
The relationship between the logarithm of retention indices (log k(IAM)) of 55 diverse drugs in immobilized artificial membrane (IAM) chromatography and molecular structure descriptors was established by linear and non-linear modeling methods--Projection Pursuit Regression (PPR) and lazy learning method-Local Lazy Regression (LLR). The descriptors calculated from the molecular structures by the software CODESSA and a widely accepted property parameter ClogP were used to represent the characteristics of the compounds. The best multi-linear regression (BMLR) method in the CODESSA was used to select the most important molecular descriptors from a large set of descriptors and to develop the linear and non-linear quantitative structure retention relationship (QSRR) models. By comparing these different methods, the LLR model gave the best predictive results for the drugs studied in the present work with the square of correlation coefficient (R(2)) of 0.9540, 0.9305; root mean square error (RMSE) of 0.2418, 0.3949; for the training set and test set, respectively. It was proved that the LLR method was a promising method for QSRR modeling with good predictive capability for the retention indices of drugs in immobilized artificial membrane chromatography, and could be used in other similar chromatography research fields.
Du
Hongying
H
Department of Chemistry, Lanzhou University, Lanzhou, China.
Watzl
June
J
Wang
Jie
J
Zhang
Xiaoyun
X
Yao
Xiaojun
X
Hu
Zhide
Z
D002845:Chromatography / Q000379:methods* / Q000706:statistics & numerical data*; D016014:Linear Models; D008567:Membranes, Artificial; D017711:Nonlinear Dynamics; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000302:isolation & purification*; D025341:Principal Component Analysis; D012044:Regression Analysis
D008567:Membranes, Artificial; D004364:Pharmaceutical Preparations