Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors.

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=-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.

SUBMITTER: Amata E 

PROVIDER: S-EPMC5635207 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature