Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM

2009 ◽  
Vol 50 (1) ◽  
pp. 110-122 ◽  
Author(s):  
Jans Alzate-Morales ◽  
Julio Caballero
Keyword(s):  
Computational Study ◽  
Cyclin Dependent Kinase ◽  
Guanine Derivatives

Computational Study of the Phosphoryl Transfer Catalyzed by a Cyclin-Dependent Kinase

2007 ◽  
Vol 13 (30) ◽  
pp. 8437-8444 ◽  
Author(s):  
Marco De Vivo ◽  
Andrea Cavalli ◽  
Paolo Carloni ◽  
Maurizio Recanatini
Keyword(s):  
Computational Study ◽  
Phosphoryl Transfer ◽  
Cyclin Dependent Kinase

scholarly journals Linear and Nonlinear QSAR Study of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 Inhibitors

2013 ◽  
Vol 2013 ◽  
pp. 1-8
Author(s):  
Nasser Goudarzi ◽  
M. Arab Chamjangali ◽  
Payam Kalhor
Keyword(s):  
Randomization Test ◽  
Cyclin Dependent Kinase ◽  
Ann Model ◽  
Statistical Parameters ◽  
Qsar Study ◽  
Guanine Derivatives ◽  
Qsar Models ◽  
Test Sets ◽  
The Mean ◽  
Leave One Out

The inhibitory activities (pIC50) of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors have been successfully modeled using calculated molecular descriptors. Two linear (MLR) and nonlinear (ANN) methods were utilized for construction of models to predict the pIC50 activities of those compounds. The QSAR models were validated by cross-validation (leave-one-out) as well as application of the models for prediction of pIC50 of external set compounds. Also, the models were validated by calculation of statistical parameters and Y-randomization test. Two methods provided accurate predictions, although more accurate results were obtained by ANN model. The mean-squared errors (MSEs) for validation and test sets of MLR are 0.065, 0.069 and of ANN are 0.017 and 0.063, respectively.

scholarly journals Computational study of the interaction between indene pyrazole and cyclin dependent kinase 2

Química Nova ◽  
2017 ◽  
Author(s):  
Ricardo Vivas-Reyes ◽  
Juan Torres ◽  
Juan Toro ◽  
Rosa Baldiris ◽  
Javier Vergara
Keyword(s):  
Computational Study ◽  
Cyclin Dependent Kinase

Hypoxic preconditioning reduces expression of the cyclin dependent kinase 5 in the post-ischemic neurons

2005 ◽  
Vol 25 (1_suppl) ◽  
pp. S309-S309
Author(s):  
Svetlana Pundik ◽  
W David Lust ◽  
Jose Valerio ◽  
Michael Buczek ◽  
Randall D York ◽  
...  
Keyword(s):  
Hypoxic Preconditioning ◽  
Cyclin Dependent Kinase ◽  
Cyclin Dependent Kinase 5
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