Quantitative structure-activity relationship (QSAR) study of interleukin-1 receptor associated kinase 4 (IRAK-4) inhibitor activity by the genetic algorithm and multiple linear regression (GA-MLR) method.
A linear quantitative structure-activity relationship (QSAR) model is presented for the modelling and prediction for the interleukin-1 receptor associated kinase 4 (IRAK-4) inhibition activity of amides and imidazo[1,2-α] pyridines. The model was produced using the multiple linear regression (MLR) technique on a database that consisted of 65 recently discovered amides and imidazo[1,2- α] pyridines. Among the different constitutional, topological, geometrical, electrostatic and quantum-chemical descriptors that were considered as inputs to the model, seven variables were selected using the genetic algorithm subset selection method (GA). The accuracy of the proposed MLR model was illustrated using the following evaluation techniques: cross-validation, validation through an external test set, and Y-randomisation. The predictive ability of the model was found to be satisfactory and could be used for designing a similar group of compounds.
Pourbasheer
Eslam
E
Centre of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, Tehran, Iran.
Riahi
Siavash
S
Ganjali
Mohammad Reza
MR
Norouzi
Parviz
P
D000465:Algorithms; D000577:Amides / Q000737:chemistry / Q000494:pharmacology; D001185:Artificial Intelligence; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D057927:Hydrophobic and Hydrophilic Interactions; D007093:Imidazoles / Q000737:chemistry / Q000494:pharmacology; D053592:Interleukin-1 Receptor-Associated Kinases / Q000037:antagonists & inhibitors*; D016014:Linear Models; D008957:Models, Genetic; D008958:Models, Molecular; D015394:Molecular Structure; D025341:Principal Component Analysis; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D011725:Pyridines / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D000577:Amides; D007093:Imidazoles; D047428:Protein Kinase Inhibitors; D011725:Pyridines; D053592:Interleukin-1 Receptor-Associated Kinases