Quantitative structure activity relationship of benzoxazinone derivatives as neuropeptide Y Y5 receptor antagonists.
Quantitative structure activity relationship (QSAR) has been established for 30 benzoxazinone derivatives acting as neuropeptide Y Y5 receptor antagonists. The genetic algorithm and multiple linear regression were used to generate the relationship between biological activity and calculated descriptors. Model with good statistical qualities was developed using four descriptors from topological, thermodynamic, spatial and electrotopological class. The validation of the model was done by cross validation, randomization and external test set prediction.
Pharmacocinformatics Division, National Institute of Pharmaceutical Education and Research, Phase X, SAS Nagar, Punjab, India.
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D000465:Algorithms; D048588:Benzoxazines / Q000138:chemical synthesis* / Q000494:pharmacology*; D030541:Databases, Genetic; D004353:Drug Evaluation, Preclinical; D004563:Electrochemistry; D008958:Models, Molecular; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D017476:Receptors, Neuropeptide Y / Q000037:antagonists & inhibitors*; D012044:Regression Analysis; D015203:Reproducibility of Results; D013816:Thermodynamics
D048588:Benzoxazines; D017476:Receptors, Neuropeptide Y; C100568:neuropeptide Y5 receptor