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

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 so...

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Detalles Bibliográficos
Autores principales: Amata, Emanuele, Marrazzo, Agostino, Dichiara, Maria, Modica, Maria N., Salerno, Loredana, Prezzavento, Orazio, Nastasi, Giovanni, Rescifina, Antonio, Romeo, Giuseppe, Pittalà, Valeria
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2017
Materias:
Pharmacology, Toxicology and Pharmaceutical Science   
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5635207/
https://www.ncbi.nlm.nih.gov/pubmed/29034293
http://dx.doi.org/10.1016/j.dib.2017.09.036
Descripción
Sumario: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(50)) expressed as pIC(50) (pIC(50)=−LogIC(50)) are here included. The 2D-QSAR model was also employed to predict the HO-1 pIC(50)values of the FDA approved drugs that are herewith reported.

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