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=â LogIC50) 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.
Amata, E., Marrazzo, A., Dichiara, M., Modica Maria, N., Salerno, L., Prezzavento, O., et al. (2017). Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors. DATA IN BRIEF, 15, 281-299 [10.1016/j.dib.2017.09.036].
Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
Dichiara Maria;
2017-01-01
Abstract
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=â LogIC50) 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.
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https://hdl.handle.net/11365/1232616
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