The data have been obtained from the Heme Oxygenase Database (HemeOxDB) and refined according to the 2D-QSAR requirements. These data provide information about a set of more than 380 Heme Oxygenase-1 (HO-1) inhibitors. The development of the 2D-QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). The 2D-QSAR model regressions for HO-1 half maximal inhibitory concentration (IC50) expressed as pIC50(pIC50=âLogIC50) are here included. The 2D-QSAR model was also employed to predict the HO-1 pIC50values of the FDA approved drugs that are herewith reported.
|Titolo:||Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors|
AMATA, EMANUELE (Corresponding)
PITTALA', Valeria (Corresponding)
|Data di pubblicazione:||2017|
|Appare nelle tipologie:||1.1 Articolo in rivista|