Structure'activity relationships and quantitative structure'activity relationships modeling of some 3-(aryl)-N-(aryl)-1,2,4-Oxadiazol-5-Amine derivatives as anti-proliferative agents
Küçük Resim Yok
Tarih
2015
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
American Scientific Publishers
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Quantitative structure activity relationship studies were performed on a series of 3-(aryl)-N-(aryl)- 1,2,4-oxadiazol-5-amines as anti-proliferative agents, multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated internally for the prediction of activity. The developed models were cross-validated by the 'leave one out' technique as well as by the calculation of statistical parameters. The best QSAR model i.e., model-2 (R2 = 0 906, Fischer's test value F = 12066) has acceptable statistical quality and predictive potential as indicated by the value of cross validated squared correlation coefficient (q2 = 0 907). The present investigation indicates the importance of the quantum chemical descriptors, constitutional descriptors and hydrophobicity to study the anti-proliferative activity. © 2015 American Scientific Publishers All rights reserved.
Açıklama
Anahtar Kelimeler
1,2,4-Oxadiazole-5-Amine, Anti-Proliferative Activity, MLR, QSAR Model, Linear regression, Molecular graphics, Quantum chemistry, Regression analysis, Structures (built objects), 1,2,4-Oxadiazole-5-Amine, Anti-proliferative activities, MLR, Multiple linear regression analysis, QSAR model, Quantitative structure activity relationship, Quantitative structure activity relationship studies, Squared correlation coefficients, Computational chemistry, 1,2,4-Oxadiazole-5-Amine, Anti-Proliferative Activity, MLR, QSAR Model, Linear regression, Molecular graphics, Quantum chemistry, Regression analysis, Structures (built objects), 1,2,4-Oxadiazole-5-Amine, Anti-proliferative activities, MLR, Multiple linear regression analysis, QSAR model, Quantitative structure activity relationship, Quantitative structure activity relationship studies, Squared correlation coefficients, Computational chemistry
Kaynak
Journal of Computational and Theoretical Nanoscience
WoS Q Değeri
Q2
Scopus Q Değeri
Q4
Cilt
12
Sayı
9
