Title of article
A modeling study of aldehyde inhibitors of human cathepsin K using partial least squares method
Author/Authors
Shahlaei، M. نويسنده Department of Medicinal Chemistry and Nano Drug Delivery Research Center, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, I.R. Iran. , , Fassihi، A. نويسنده Department of Medicinal Chemistry and Isfahan Pharmaceutical Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, I.R. Iran. , , Saghaie، L. نويسنده , , Arkan، E. نويسنده Department of Medical Nanotechnology, School of Advanced Medical Technologies, Tehran University of Medical Sciences, Tehran, I.R.Iran. , , Pourhossein، A. نويسنده Young Researchers Club, Kermanshah branch, Islamic Azad University, Kermanshah, I.R.Iran. ,
Issue Information
دوفصلنامه با شماره پیاپی 0 سال 2011
Pages
10
From page
71
To page
80
Abstract
Quantitative relationships between molecular structure of forty eight aldehyde compounds with their known Cathepsin K inhibitory effects were discovered by partial least squares (PLS) method. Evaluation of a test set of 10 compounds with the developed PLS model revealed that this model is reliable with a good predictability. Since the QSAR study was performed on the basis of theoretical descriptors calculated completely from the molecular structures, the proposed model could potentially provide useful information about the activity of the studied compounds. Various tests and criteria such as leave-one-out cross validation, leave-many-out cross validation, and also criteria suggested by Tropsha were employed to examine the predictability and robustness of the developed model.
Journal title
Research in Pharmaceutical Sciences
Serial Year
2011
Journal title
Research in Pharmaceutical Sciences
Record number
1273809
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