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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...
Autores principales: | , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2017
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Materias: | |
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 |
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author | Amata, Emanuele Marrazzo, Agostino Dichiara, Maria Modica, Maria N. Salerno, Loredana Prezzavento, Orazio Nastasi, Giovanni Rescifina, Antonio Romeo, Giuseppe Pittalà, Valeria |
author_facet | Amata, Emanuele Marrazzo, Agostino Dichiara, Maria Modica, Maria N. Salerno, Loredana Prezzavento, Orazio Nastasi, Giovanni Rescifina, Antonio Romeo, Giuseppe Pittalà, Valeria |
author_sort | Amata, Emanuele |
collection | PubMed |
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 (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. |
format | Online Article Text |
id | pubmed-5635207 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-56352072017-10-13 Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors Amata, Emanuele Marrazzo, Agostino Dichiara, Maria Modica, Maria N. Salerno, Loredana Prezzavento, Orazio Nastasi, Giovanni Rescifina, Antonio Romeo, Giuseppe Pittalà, Valeria Data Brief Pharmacology, Toxicology and Pharmaceutical Science 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. Elsevier 2017-09-21 /pmc/articles/PMC5635207/ /pubmed/29034293 http://dx.doi.org/10.1016/j.dib.2017.09.036 Text en © 2017 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Pharmacology, Toxicology and Pharmaceutical Science Amata, Emanuele Marrazzo, Agostino Dichiara, Maria Modica, Maria N. Salerno, Loredana Prezzavento, Orazio Nastasi, Giovanni Rescifina, Antonio Romeo, Giuseppe Pittalà, Valeria Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors |
title | 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_short | 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 |
topic | Pharmacology, Toxicology and Pharmaceutical Science |
url | 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 |
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