Emerging New Technology: QSAR Analysis and MO Calculation to Characterize Interactions of Protein Kinase Inhibitors with the Human ABC Transporter, ABCG2 (BCRP)

2010 ◽  
Vol 25 (1) ◽  
pp. 72-83 ◽  
Author(s):  
Hikaru Saito ◽  
Ran An ◽  
Hiroyuki Hirano ◽  
Toshihisa Ishikawa
Keyword(s):  
Protein Kinase ◽  
Abc Transporter ◽  
Kinase Inhibitors ◽  
New Technology ◽  
Protein Kinase Inhibitors ◽  
Qsar Analysis ◽  
Mo Calculation

scholarly journals Quantitative Structure-Activity Relationship Studies for Potential Rho-Associated Protein Kinase Inhibitors

2016 ◽  
Vol 2016 ◽  
pp. 1-12 ◽  
Author(s):  
Giovanna Cardoso Gajo ◽  
Tamiris Maria de Assis ◽  
Letícia Cristina Assis ◽  
Teodorico Castro Ramalho ◽  
Elaine Fontes Ferreira da Cunha
Keyword(s):  
Protein Kinase ◽  
Kinase Inhibitors ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Protein Kinase Inhibitors ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Analysis ◽  
Structure Activity ◽  
New Compounds

A series of pyridylthiazole derivatives developed by Lawrence et al. as Rho-associated protein kinase inhibitors were subjected to four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis. The models were generated applying genetic algorithm (GA) optimization combined with partial least squares (PLS) regression. The best model presented validation values ofr2=0.773,qCV2=0.672,rpred2=0.503,Δrm2=0.197,rm test2⁡⁡=0.520,rY-rand2=0.19, andRp2=0.590. Furthermore, analyzing the descriptors it was possible to propose new compounds that predicted higher inhibitory concentration values than the most active compound of the series.

3D-QSAR Analysis on ATR Protein Kinase Inhibitors Using CoMFA and CoMSIA

2015 ◽  
Vol 10 (4) ◽  
pp. 327-334
Author(s):  
Xiurong Li ◽  
Mao Shu ◽  
Yuanqiang Wang ◽  
Rui Yu ◽  
Shuang Yao ◽  
...  
Keyword(s):  
Protein Kinase ◽  
Kinase Inhibitors ◽  
3D Qsar ◽  
Protein Kinase Inhibitors ◽  
Qsar Analysis

scholarly journals Thiazolidine-diones. Biochemical and biological activity of a novel class of tyrosine protein kinase inhibitors.

1990 ◽  
Vol 265 (36) ◽  
pp. 22255-22261
Author(s):  
J F Geissler ◽  
P Traxler ◽  
U Regenass ◽  
B J Murray ◽  
J L Roesel ◽  
...  
Keyword(s):  
Biological Activity ◽  
Protein Kinase ◽  
Kinase Inhibitors ◽  
Protein Kinase Inhibitors ◽  
Tyrosine Protein Kinase
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