Correlation ranking and stepwise regression procedures in principal components artificial neural networks modeling with application to predict toxic activity and human serum albumin binding affinity期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Correlation ranking and stepwise regression procedures in principal components artificial neural networks modeling with application to predict toxic activity and human serum albumin binding affinity

Authors:	Omar Deeb

Affiliation:	Faculty of Pharmacy, Al-Quds University, P.O. Box 20002, Jerusalem, Palestine

Abstract:

Keywords:	ANN artificial neural networks CR correlation ranking CR-PC-ANN correlation ranking principal components artificial neural networks CR-PC-ANN(C) correlation ranking principal components artificial neural networks based on the combined approach CR-PC-ANN(I) stepwise regression principal components artificial neural networks based on the individual approach FE feature extraction FS feature selection HOMO highest occupied molecular orbital HSA human serum albumin log IC₅₀ logarithm of half maximal inhibitory concentration LMO-CV leave-many-out cross validation log K'hsa logarithm of HSA binding affinity LUMO lowest unoccupied molecular orbital MLR multiple linear regression PC principal component PC-ANN principal components artificial neural networks PCA principal components analysis PCA(C) principal components analysis based on the combined approach PCA(I) principal components analysis based on the individual approach PCR principal component regression R² coefficient of determination R²_CV cross-validation coefficient of determination RMSE root mean square error R²_p square of the correlation coefficient between the predicted and actual activities SR stepwise regression SR-PC-ANN stepwise regression principal components artificial neural networks SR-PC-ANN(C) stepwise regression principal components artificial neural networks based on the combined approach SR-PC-ANN(I) stepwise regression principal components artificial neural networks based on the individual approach SVD singular value decomposition
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