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

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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Main Authors: Emanuele Amata, Agostino Marrazzo, Maria Dichiara, Maria N. Modica, Loredana Salerno, Orazio Prezzavento, Giovanni Nastasi, Antonio Rescifina, Giuseppe Romeo, Valeria Pittalà
Format: Article
Language:English
Published: Elsevier 2017-12-01
Series:Data in Brief
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340917304675
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spelling doaj-866e9a69d942462180b8d0332c324c052020-11-25T02:11:47ZengElsevierData in Brief2352-34092017-12-0115281299Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitorsEmanuele Amata0Agostino Marrazzo1Maria Dichiara2Maria N. Modica3Loredana Salerno4Orazio Prezzavento5Giovanni Nastasi6Antonio Rescifina7Giuseppe Romeo8Valeria Pittalà9Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy; Corresponding authors.Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Mathematics and Computer Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, ItalyDepartment of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy; Corresponding authors.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, CORALhttp://www.sciencedirect.com/science/article/pii/S2352340917304675
collection DOAJ
language English
format Article
sources DOAJ
author Emanuele Amata
Agostino Marrazzo
Maria Dichiara
Maria N. Modica
Loredana Salerno
Orazio Prezzavento
Giovanni Nastasi
Antonio Rescifina
Giuseppe Romeo
Valeria Pittalà
spellingShingle Emanuele Amata
Agostino Marrazzo
Maria Dichiara
Maria N. Modica
Loredana Salerno
Orazio Prezzavento
Giovanni Nastasi
Antonio Rescifina
Giuseppe Romeo
Valeria Pittalà
Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
Data in Brief
author_facet Emanuele Amata
Agostino Marrazzo
Maria Dichiara
Maria N. Modica
Loredana Salerno
Orazio Prezzavento
Giovanni Nastasi
Antonio Rescifina
Giuseppe Romeo
Valeria Pittalà
author_sort Emanuele Amata
title Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
title_short Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
title_full Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
title_fullStr Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
title_full_unstemmed Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
title_sort comprehensive data on a 2d-qsar model for heme oxygenase isoform 1 inhibitors
publisher Elsevier
series Data in Brief
issn 2352-3409
publishDate 2017-12-01
description 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
url http://www.sciencedirect.com/science/article/pii/S2352340917304675
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