PREDICTION OF P38 MAP KINASE INHIBITORY ACTIVITY OF 3, 4-DIHYDROPYRIDO [3, 2-D] PYRIMIDONE DERIVATIVES USING AN EXPERT SYSTEM BASED ON PRINCIPAL COMPONENT ANALYSIS AND LEAST SQUARE SUPPORT VECTOR MACHINE

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SHAHLAEI M.; SAGHAIE L.

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Journal Paper

Paper Information

Journal: RESEARCH IN PHARMACEUTICAL SCIENCES (RPS) Year:2014 | Volume:9 | Issue:6 Page(s): 471-488

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Title

PREDICTION OF P38 MAP KINASE INHIBITORY ACTIVITY OF 3, 4-DIHYDROPYRIDO [3, 2-D] PYRIMIDONE DERIVATIVES USING AN EXPERT SYSTEM BASED ON PRINCIPAL COMPONENT ANALYSIS AND LEAST SQUARE SUPPORT VECTOR MACHINE

Author(s)

SHAHLAEI M. | SAGHAIE L. | Issue Writer Certificate

Keywords

PRINCIPAL COMPONENT ANALYSIS

LEAST SQUARE SUPPORT VECTOR MACHINE

P38 INHIBITORY ACTIVITY

QSAR

Abstract

A quantitative structure–activity relationship (QSAR) study is suggested for the prediction of biological activity (pIC50) of 3, 4-dihydropyrido [3, 2-d] pyrimidone derivatives as p38 inhibitors. Modeling of the biological activities of compounds of interest as a function of molecular structures was established by means of PRINCIPAL COMPONENT ANALYSIS (PCA) and LEAST SQUARE SUPPORT VECTOR MACHINE (LS-SVM) methods. The results showed that the pIC50 values calculated by LS-SVM are in good agreement with the experimental data, and the performance of the LS-SVM regression model is superior to the PCA-based model. The developed LS-SVM model was applied for the prediction of the biological activities of pyrimidone derivatives, which were not in the modeling procedure. The resulted model showed high prediction ability with root mean square error of prediction of 0.460 for LS-SVM. The study provided a novel and effective approach for predicting biological activities of 3, 4-dihydropyrido [3, 2-d] pyrimidone derivatives as p38 inhibitors and disclosed that LS-SVM can be used as a powerful chemometrics tool for QSAR studies.

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APA: Copy

SHAHLAEI, M., & SAGHAIE, L.. (2014). PREDICTION OF P38 MAP KINASE INHIBITORY ACTIVITY OF 3, 4-DIHYDROPYRIDO [3, 2-D] PYRIMIDONE DERIVATIVES USING AN EXPERT SYSTEM BASED ON PRINCIPAL COMPONENT ANALYSIS AND LEAST SQUARE SUPPORT VECTOR MACHINE. RESEARCH IN PHARMACEUTICAL SCIENCES (RPS), 9(6), 471-488. SID. https://sid.ir/paper/318377/en

Vancouver: Copy

SHAHLAEI M., SAGHAIE L.. PREDICTION OF P38 MAP KINASE INHIBITORY ACTIVITY OF 3, 4-DIHYDROPYRIDO [3, 2-D] PYRIMIDONE DERIVATIVES USING AN EXPERT SYSTEM BASED ON PRINCIPAL COMPONENT ANALYSIS AND LEAST SQUARE SUPPORT VECTOR MACHINE. RESEARCH IN PHARMACEUTICAL SCIENCES (RPS)[Internet]. 2014;9(6):471-488. Available from: https://sid.ir/paper/318377/en

IEEE: Copy

M. SHAHLAEI, and L. SAGHAIE, “PREDICTION OF P38 MAP KINASE INHIBITORY ACTIVITY OF 3, 4-DIHYDROPYRIDO [3, 2-D] PYRIMIDONE DERIVATIVES USING AN EXPERT SYSTEM BASED ON PRINCIPAL COMPONENT ANALYSIS AND LEAST SQUARE SUPPORT VECTOR MACHINE,” RESEARCH IN PHARMACEUTICAL SCIENCES (RPS), vol. 9, no. 6, pp. 471–488, 2014, [Online]. Available: https://sid.ir/paper/318377/en

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