Drug likeness scoring and quantitative structure anaplastic lymphoma kinase (ALK) inhibitors activities relationships of pyrazolone derivatives
Küçük Resim Yok
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
American Scientific Publishers
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Series of twenty-four compounds was the field for applying multi-parameter optimization (MPO) methods and qualitative approximations of structural activity relationships in order to determine the role of various physico-chemical and quantum descriptors used in QSAR modeling as independent variables. Anaplastic lymphoma kinase (ALK) inhibitory activity was considered as a component in this study. In order to illustrate the quantitative relationships between the molecular descriptors and the activity of pyrazolone derivatives, we have applied a multiple linear regression (MLR) procedure. By adopting cross-validation with the leave-one-out method, we could estimate the predictability of models. Our results suggest a QSAR model based on the following descriptors: S, V, LogP, POL, Ref, HOMO, LUMO, E, , HBA, PSA and NRB, for the inhibitory activities against ALK. Results show high correlation between experimental and predicted activity values, indicating the validation and the good quality of the QSAR model. Copyright © 2018 American Scientific Publishers All rights reserved.
Açıklama
Anahtar Kelimeler
ALK, MLR, Pyrazolone, QSAR, SAR/SPR, Enzymes, Linear regression, Molecular graphics, Oncology, Anaplastic lymphoma kinase, Leave one out methods, Multi-parameter optimizations, Multiple linear regressions, Pyrazolones, QSAR, Quantitative structures, SAR/SPR, Computational chemistry, ALK, MLR, Pyrazolone, QSAR, SAR/SPR, Enzymes, Linear regression, Molecular graphics, Oncology, Anaplastic lymphoma kinase, Leave one out methods, Multi-parameter optimizations, Multiple linear regressions, Pyrazolones, QSAR, Quantitative structures, SAR/SPR, Computational chemistry
Kaynak
Journal of Bionanoscience
WoS Q Değeri
Scopus Q Değeri
N/A
Cilt
12
Sayı
2
