Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share this content! On (X network) By
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



Shahlaei M1 ; Saghaie L2
Authors
Show Affiliations
Authors Affiliations
  1. 1. Nano Drug Delivey Research Center, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran
  2. 2. Department of Medicinal Chemistry, Bioinformatic Research Center and Isfahan Pharmaceutical Sciences Research Center, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Research in Pharmaceutical Sciences Published:2014

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.
Related Docs
View other Related Docs
1. Qsar Analysis of Some 1-(3,3-Diphenylpropyl)-Piperidinyl Amides and Ureas As Ccr5 Inhibitors Using Genetic Algorithm-Least Square Support Vector Machine, Medicinal Chemistry Research (2013)
2. Statistically Validated Qsar Study of Some Antagonists of the Human Ccr5 Receptor Using Least Square Support Vector Machine Based on the Genetic Algorithm and Factor Analysis, Medicinal Chemistry Research (2013)
3. Qsar Study of Some Ccr5 Antagonists As Anti-Hiv Agents Using Radial Basis Function Neural Network and General Regression Neural Network on the Basis of Principal Components, Medicinal Chemistry Research (2012)
4. Application of an Expert System Based on Genetic Algorithm-Adaptive Neuro-Fuzzy Inference System (Ga-Anfis) in Qsar of Cathepsin K Inhibitors, Expert Systems with Applications (2012)
5. A Modeling Study of Aldehyde Inhibitors of Human Cathepsin K Using Partial Least Squares Method, Research in Pharmaceutical Sciences (2011)
6. Application of Pc-Ann and Pc-Ls-Svm in Qsar of Ccr1 Antagonist Compounds: A Comparative Study, European Journal of Medicinal Chemistry (2010)
7. Application of Partial Least Squares and Radial Basis Function Neural Networks in Multivariate Imaging Analysis-Quantitative Structure Activity Relationship: Study of Cyclin Dependent Kinase 4 Inhibitors, Journal of Molecular Graphics and Modelling (2010)
8. Stepwise Mlr and Pcr Qsar Study of the Pharmaceutical Activities of Antimalarial 3-Hydroxypyridinone Agents Using B3lyp/6-311++G* *Descriptors, Medicinal Chemistry Research (2013)
Experts (# of related papers)
View all Related Experts
Afshin Fassihi (30)
Lotfollah Saghaie Dehkordi (20)
Other Related Docs
9. Qsar and Docking Analysis of A2b Adenosine Receptor Antagonists Based on Non-Xanthine Scaffold, Medicinal Chemistry Research (2015)
10. Qsar Analysis for Some Diaryl-Substituted Pyrazoles As Ccr2 Inhibitors by Ga-Stepwise Mlr, Chemical Biology and Drug Design (2011)
11. Qsar Study of Anthranilic Acid Sulfonamides As Inhibitors of Methionine Aminopeptidase-2 Using Ls-Svm and Grnn Based on Principal Components, European Journal of Medicinal Chemistry (2010)
12. Qsar and Docking Studies of Some 1,2,3,4-Tetrahydropyrimidines: Evaluation of Gp41 As Possible Target for Anti-Hiv-1 Activity, Medicinal Chemistry Research (2015)
13. A Qsar Study of Some Cyclobutenediones As Ccr1 Antagonists by Artificial Neural Networks Based on Principal Component Analysis, DARU, Journal of Pharmaceutical Sciences (2011)
14. Qsar Study of Some 5-Methyl/Trifluoromethoxy-1H-Indole-2,3-Dione-3- Thiosemicarbazone Derivatives As Anti-Tubercular Agents, Research in Pharmaceutical Sciences (2009)
15. A Quantitative Structure-Activity Relationship (Qsar) Study of Some Diaryl Urea Derivatives of B-Raf Inhibitors, Research in Pharmaceutical Sciences (2016)
16. Comparative Quantitative Structure-Activity Relationship Study of Some 1-Aminocyclopentyl-3-Carboxyamides As Ccr2 Inhibitors Using Stepwise Mlr, Fa-Mlr, and Ga-Pls, Medicinal Chemistry Research (2012)
17. Validated Qsar Analysis of Some Diaryl Substituted Pyrazoles As Ccr2 Inhibitors by Various Linear and Nonlinear Multivariate Chemometrics Methods, European Journal of Medicinal Chemistry (2010)
18. Quantitative Structure Activities Relationships of Some 2-Mercaptoimidazoles As Ccr2 Inhibitors Using Genetic Algorithm-Artificial Neural Networks, Research in Pharmaceutical Sciences (2013)
19. Computational Evaluation of Some Indenopyrazole Derivatives As Anticancer Compounds; Application of Qsar and Docking Methodologies, Journal of Enzyme Inhibition and Medicinal Chemistry (2013)
20. Qsar Study of Pett Derivatives As Potent Hiv-1 Reverse Transcriptase Inhibitors, Journal of Molecular Graphics and Modelling (2009)
21. Prediction of Partition Coefficient of Some 3-Hydroxy Pyridine-4-One Derivatives Using Combined Partial Least Square Regression and Genetic Algorithm, Research in Pharmaceutical Sciences (2014)
22. Deep Neural Network in Qsar Studies Using Deep Belief Network, Applied Soft Computing Journal (2018)
23. Improving the Biological Activity Prediction of Acetylcholinesterase and Butyl Cholinesterase Inhibitors Using Nonlinear Random Forest Algorithm, Journal of Isfahan Medical School (2017)
24. Simultaneous Spectrophotometric Determination of Amlodipine and Metoprolol by Principal Component Regression Multivariate Calibration and Comparison With Hplc, Journal of Reports in Pharmaceutical Sciences (2013)
25. Linear and Nonlinear Qsar Modeling of 1,3,8-Substituted-9-Deazaxanthines As Potential Selective A2bar Antagonists, Medicinal Chemistry Research (2013)
26. Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase, Turkish Computational and Theoretical Chemistry (2022)
27. Neural Network and Deep-Learning Algorithms Used in Qsar Studies: Merits and Drawbacks, Drug Discovery Today (2018)
28. Identification of Essential 2D and 3D Chemical Features for Discovery of the Novel Tubulin Polymerization Inhibitors, Current Topics in Medicinal Chemistry (2019)
29. Molecular Dynamics Simulation of Chemokine Receptors in Lipid Bilayer: A Case Study on C-C Chemokine Receptor Type 2, Chemical Biology and Drug Design (2013)
30. Exploring a Model of a Chemokine Receptor/Ligand Complex in an Explicit Membrane Environment by Molecular Dynamics Simulation: The Human Ccr1 Receptor, Journal of Chemical Information and Modeling (2011)
31. Quantitative Structure-Activity Relationship Studies on 2-Amino-6-Arylsulfonylbenzonitriles As Human Immunodeficiency Viruses Type 1 Reverse Transcriptase Inhibitors Using Descriptors Obtained From Substituents and Whole Molecular Structures, Chemical Biology and Drug Design (2009)
32. Protein Kinase Inhibitors’ Classification Using K-Nearest Neighbor Algorithm, Computational Biology and Chemistry (2020)
33. In Silico Screening for Novel Tyrosine Kinase Inhibitors With Oxindole Scaffold As Anti-Cancer Agents: Design, Qsar Analysis, Molecular Docking and Admet Studies, Journal of Computational Biophysics and Chemistry (2022)
34. Qsar Study of Antimicrobial 3-Hydroxypyridine-4-One and 3-Hydroxypyran-4-One Derivatives Using Different Chemometric Tools, International Journal of Molecular Sciences (2008)
35. A Study on Quantitative Structure-Activity Relationship and Molecular Docking of Metalloproteinase Inhibitors Based on L-Tyrosine Scaffold, DARU, Journal of Pharmaceutical Sciences (2015)
36. Qsar Study of Isatin Analogues As in Vitro Anti-Cancer Agents, European Journal of Medicinal Chemistry (2010)
37. Qsar Study of Anthranilic Acid Sulfonamides As Methionine Aminopeptidase-2 Inhibitors, Monatshefte fur Chemie (2012)
38. Qsar Study of P56 Lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using Mlr and Ga-Pls, International Journal of Molecular Sciences (2008)
39. Computer-Aided Design of Novel Antibacterial 3-Hydroxypyridine-4-Ones: Application of Qsar Methods Based on the Molmap Approach, Journal of Computer-Aided Molecular Design (2012)