TITLE

QSAR Analysis and Validation Studies of 4-Amino phenoxy acetic acids as Cathepsin K receptor antagonists using multiple regression procedure

AUTHOR(S)
Palivela, Jaya Jawahar; Ravi, Vanya; Palakeerti, Srinivas Kumar; Palleti, John Dogulas
PUB. DATE
December 2011
SOURCE
Journal of Pharmacy Research;Dec2011, Vol. 4 Issue 12, p4359
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Cathepsin K is an enzyme which is responsible to cleave the triple helical domains of types I and II collagen involved in bone remodeling and resorption. Therefore, selective inhibitors of cathepsin K could be promising therapeutic agents for the treatment of diseases characterized by excessive bone loss, such as osteoporosis. In this paper, QSAR studies were carried out on 45 molecules of 4- Amino phenoxy acetic acids as Cathepsin K receptor antagonists through regression analysis. The activity contributions of these compounds were determined from regression equation and the validation procedures such as external set, cross-validation and the regression of observed activities against predicted activities and vice versa for validation set were described to analyze the predictive ability of the QSAR model. An accurate and reliable QSAR model involving five descriptors was chosen based on the FIT Kubinyi function which defines the statistical quality of the model. Applicability domain of QSAR model such as training set and the test set, Y-randomization test and RMSE (Root Mean Square Error) were reported.
ACCESSION #
74296826

 

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