Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors.
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ABSTRACT:
SUBMITTER: Amata E
PROVIDER: S-EPMC5635207 | biostudies-literature | 2017 Dec
REPOSITORIES: biostudies-literature
Publications
Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors.
Amata Emanuele E Marrazzo Agostino A Dichiara Maria M Modica Maria N MN Salerno Loredana L Prezzavento Orazio O Nastasi Giovanni G Rescifina Antonio A Romeo Giuseppe G Pittalà Valeria V
Data in brief 20170921
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 (IC<sub>50</sub>) expressed as pI ...[more]
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