title: Exploring QSARs of vascular endothelial growth factor receptor-2 (VEGFR-2) tyrosine kinase inhibitors by MLR, PLS and PC-ANN.
abstract: Quantitative structure-activity relationship study was performed to understand the inhibitory activity of a set of 192 vascular endothelial growth factor receptor-2 (VEGFR-2) compounds. QSAR models were developed using multiple linear regression (MLR) and partial least squares (PLS) as linear methods. While principal component - artificial neural networks (PC-ANN) modeling method with application of eigenvalue ranking factor selection procedure was used as nonlinear method. The results obtained offer good regression models having good prediction ability. The results obtained by MLR and PLS are close and better than those obtained by principal component- artificial neural network. The best model was obtained with a correlation coefficient of 0.87. The strength and the predictive performance of the proposed models was verified using both internal (cross-validation and Y-scrambling) and external statistical validations.
authors.affiliation: Faculty of Pharmacy, Al-Quds University, Jerusalem, Palestine. deeb.omar@gmail.com
authors.forename: Omar
authors.initials: O
authors.lastname: Deeb
authors.forename: Sana
authors.initials: S
authors.lastname: Jawabreh
authors.forename: Mohammad
authors.initials: M
authors.lastname: Goodarzi
mesh_terms: D000818:Animals; D001185:Artificial Intelligence; D019295:Computational Biology; D062126:Databases, Chemical; D015195:Drug Design; D006801:Humans; D016018:Least-Squares Analysis; D016014:Linear Models; D008958:Models, Molecular; D016571:Neural Networks, Computer; D025341:Principal Component Analysis; D047428:Protein Kinase Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results; D012984:Software; D040301:Vascular Endothelial Growth Factor Receptor-2 / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism
chemical_list: D047428:Protein Kinase Inhibitors; D040301:Vascular Endothelial Growth Factor Receptor-2