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Paper Information

Journal:   RESEARCH IN PHARMACEUTICAL SCIENCES (RPS)   DECEMBER 2014 , Volume 9 , Number 6; Page(s) 471 To 488.
 
Paper: 

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.*
 
* DEPARTMENT OF MEDICINAL CHEMISTRY, BIOINFORMATIC RESEARCH CENTER AND ISFAHAN PHARMACEUTICAL SCIENCES RESEARCH CENTER, FACULTY OF PHARMACY, ISFAHAN UNIVERSITY OF MEDICAL SCIENCES, ISFAHAN, I.R. IRAN
 
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.

 
Keyword(s): PRINCIPAL COMPONENT ANALYSIS, LEAST SQUARE SUPPORT VECTOR MACHINE, P38 INHIBITORY ACTIVITY, QSAR
 
 
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Click to Cite.
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. https://www.sid.ir/en/journal/ViewPaper.aspx?id=407895



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). 2014 [cited 2021May12];9(6):471-488. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=407895



IEEE: 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), [online] 9(6), pp.471-488. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=407895.



 
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