Short communication
In silico identification of novel lead compounds with AT1 receptor antagonist activity: successful application of chemical database screening protocol
Department of Pharmacy, Banasthali University, Banasthali, Tonk, Rajasthan, India
Organic and Medicinal Chemistry Letters 2012, 2:7 doi:10.1186/2191-2858-2-7
Published: 1 March 2012Additional files
Additional file 1:
Pharmacophoric hypotheses generated with training set of molecules using the HypoGen algorithm. The file contains the details of the generated pharmacophore models using two series of structurally diverse compounds with AT1 receptor antagonist activity alongwith their statistical fitness on the basis of cost difference values, correlation coefficients (r), and rms deviations.
Format: XLS Size: 14KB Download file
This file can be viewed with: Microsoft Excel Viewer
Additional file 2:
Pharmacophoric features and corresponding weights, tolerances, and 3D coordinates of best model. The file contains the details of the features retrieved (hydrogen-bond acceptor, hydrophobic aliphatic, hydrophobic, and ring aromatic) and the tolerance and weight fit to the features of the training set compounds.
Format: XLS Size: 14KB Download file
This file can be viewed with: Microsoft Excel Viewer
Additional file 3:
Actual versus estimated activity and the selected chemical features of the final pharmacophoric model for training set of compounds. The file contains the comparison of the estimated and actual activity along with feature mapping status for training set of compounds.
Format: XLS Size: 16KB Download file
This file can be viewed with: Microsoft Excel Viewer
Additional file 4:
Actual versus estimated activity and the selected chemical features of the final pharmacophoric model for internal test set of compounds. The file contains the comparison of the estimated and actual activity along with feature mapping status for internal test set of compounds.
Format: XLS Size: 16KB Download file
This file can be viewed with: Microsoft Excel Viewer
Additional file 5:
Actual versus estimated activity and the selected chemical features of the final pharmacophoric model for external test set of compounds. The file contains the comparison of the estimated and actual activity along with feature mapping status for external test set of compounds.
Format: XLS Size: 63KB Download file
This file can be viewed with: Microsoft Excel Viewer
Additional file 6:
Chemical structures of various N2-aryltriazolinone biphenylsulfonamides with their experimental IC50 values for the AT1 receptor subtype. The file contains the structural and activity details of the series of the compound used in present study.
Format: XLS Size: 21KB Download file
This file can be viewed with: Microsoft Excel Viewer
