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

Emanuele Amata; Agostino Marrazzo; Maria Dichiara; Maria N. Modica; Loredana Salerno; Orazio Prezzavento; Giovanni Nastasi; Antonio Rescifina; Giuseppe Romeo; Valeria PittalÃ

Data in Brief (Dec 2017)

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

Emanuele Amata,
Agostino Marrazzo,
Maria Dichiara,
Maria N. Modica,
Loredana Salerno,
Orazio Prezzavento,
Giovanni Nastasi,
Antonio Rescifina,
Giuseppe Romeo,
Valeria PittalÃ

Affiliations

Emanuele Amata: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy; Corresponding authors.
Agostino Marrazzo: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Maria Dichiara: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Maria N. Modica: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Loredana Salerno: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Orazio Prezzavento: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Giovanni Nastasi: Department of Mathematics and Computer Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Antonio Rescifina: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Giuseppe Romeo: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Valeria PittalÃ: Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy; Corresponding authors.

Journal volume & issue: Vol. 15
pp. 281 – 299

Abstract

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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. Keywords: Heme Oxygenase, 2D-QSAR, pIC50 prediction, FDA, CORAL

Published in Data in Brief

ISSN: 2352-3409 (Online)
Publisher: Elsevier
Country of publisher: United States
LCC subjects: Medicine: Medicine (General): Computer applications to medicine. Medical informatics; Science: Science (General)
Website: http://www.journals.elsevier.com/data-in-brief/

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