Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4764914 | Data in Brief | 2017 | 19 Pages |
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=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.
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Authors
Emanuele Amata, Agostino Marrazzo, Maria Dichiara, Maria N. Modica, Loredana Salerno, Orazio Prezzavento, Giovanni Nastasi, Antonio Rescifina, Giuseppe Romeo, Valeria Pittalà ,