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A series of 47 indole-3-carboxamide derivatives with their renin inhibitors were subjected to QSAR to derive a correlation between biological activity as a dependent variable and various descriptors as independent variables. The best 2D-QSAR model having cross-validated squared correlation coefficient q2 = 0.7847 with external predictive of pred_r2 = 0.8193. Based on k-nearest neighbor method the...
The present work was carried out to design and develop novel protein kinase casein kinase 2 inhibitors of benzimidazole derivatives using 2D-QSAR, 3D-QSAR, and pharmacophore modeling. The pharmacophore models were observed to be in good correlation with 2D-QSAR and 3D-QSAR predicted activities and had the correlation coefficients (r2) of 0.7832 and 0.7483, respectively. The activities predicted by...
In this study, QSAR modeling was performed for predicting the IC50 value for a set of HIV-1 integrase inhibitors using multiple regression and partial least square method obtaining an optimized model for each method. These models were used to predict a set of test compounds obtained by performing a chemical similarity search of the training set from the NCBI PubChem database subjected to the Lipinski...
A forty six compounds series of potential epidermal growth factor receptor kinase inhibitors of pyrazole derivatives containing thiourea analogs were subjected to quantitative structure–activity relationship analyses. The QSAR model developed gave good predictive correlation coefficient (r2) of 0.8225, significant cross-validated correlation coefficient (q2) of 0.7322, r2 for external test set (pred_...
The pGI50 cytotoxicity values of 112 compounds on K-562 cancer cell line were modeled to illustrate the quantitative structure–activity relationship (QSAR) of the compounds. The dataset were divided into training and test set through Kennard-stone algorithm, while the pool of molecular descriptors calculated with paDEL descriptor metric program was subjected to the genetic functional algorithm (GFA)...
The anti-melanoma activity (pGI50) values of 71 compounds from the National Cancer Institute (NCI) data bank on LOX IMVI cell line were modeled to illustrate the Quantitative structure–activity relationship (QSAR) of the compounds. The genetic function algorithm (GFA) has been used to select the most relevant descriptors so as to improve the performance of the QSAR model. The statistical significance...
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