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BoBER: web interface to the base of bioisosterically exchangeable replacements

We describe a novel freely available web server Base of Bioisosterically Exchangeable Replacements (BoBER), which implements an interface to a database of bioisosteric and scaffold hopping replacements. Bioisosterism and scaffold hopping are key concepts in drug design and optimization, and can be d...

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Detalles Bibliográficos
Autores principales: Lešnik, Samo, Škrlj, Blaž, Eržen, Nika, Bren, Urban, Gobec, Stanislav, Konc, Janez, Janežič, Dušanka
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5727005/
https://www.ncbi.nlm.nih.gov/pubmed/29234984
http://dx.doi.org/10.1186/s13321-017-0251-x
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author Lešnik, Samo
Škrlj, Blaž
Eržen, Nika
Bren, Urban
Gobec, Stanislav
Konc, Janez
Janežič, Dušanka
author_facet Lešnik, Samo
Škrlj, Blaž
Eržen, Nika
Bren, Urban
Gobec, Stanislav
Konc, Janez
Janežič, Dušanka
author_sort Lešnik, Samo
collection PubMed
description We describe a novel freely available web server Base of Bioisosterically Exchangeable Replacements (BoBER), which implements an interface to a database of bioisosteric and scaffold hopping replacements. Bioisosterism and scaffold hopping are key concepts in drug design and optimization, and can be defined as replacements of biologically active compound’s fragments with other fragments to improve activity, reduce toxicity, change bioavailability or to diversify the scaffold space. Our web server enables fast and user-friendly searches for bioisosteric and scaffold replacements which were obtained by mining the whole Protein Data Bank. The working of the web server is presented on an existing MurF inhibitor as example. BoBER web server enables medicinal chemists to quickly search for and get new and unique ideas about possible bioisosteric or scaffold hopping replacements that could be used to improve hit or lead drug-like compounds. [Image: see text]
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spelling pubmed-57270052017-12-14 BoBER: web interface to the base of bioisosterically exchangeable replacements Lešnik, Samo Škrlj, Blaž Eržen, Nika Bren, Urban Gobec, Stanislav Konc, Janez Janežič, Dušanka J Cheminform Software We describe a novel freely available web server Base of Bioisosterically Exchangeable Replacements (BoBER), which implements an interface to a database of bioisosteric and scaffold hopping replacements. Bioisosterism and scaffold hopping are key concepts in drug design and optimization, and can be defined as replacements of biologically active compound’s fragments with other fragments to improve activity, reduce toxicity, change bioavailability or to diversify the scaffold space. Our web server enables fast and user-friendly searches for bioisosteric and scaffold replacements which were obtained by mining the whole Protein Data Bank. The working of the web server is presented on an existing MurF inhibitor as example. BoBER web server enables medicinal chemists to quickly search for and get new and unique ideas about possible bioisosteric or scaffold hopping replacements that could be used to improve hit or lead drug-like compounds. [Image: see text] Springer International Publishing 2017-12-12 /pmc/articles/PMC5727005/ /pubmed/29234984 http://dx.doi.org/10.1186/s13321-017-0251-x Text en © The Author(s) 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Software
Lešnik, Samo
Škrlj, Blaž
Eržen, Nika
Bren, Urban
Gobec, Stanislav
Konc, Janez
Janežič, Dušanka
BoBER: web interface to the base of bioisosterically exchangeable replacements
title BoBER: web interface to the base of bioisosterically exchangeable replacements
title_full BoBER: web interface to the base of bioisosterically exchangeable replacements
title_fullStr BoBER: web interface to the base of bioisosterically exchangeable replacements
title_full_unstemmed BoBER: web interface to the base of bioisosterically exchangeable replacements
title_short BoBER: web interface to the base of bioisosterically exchangeable replacements
title_sort bober: web interface to the base of bioisosterically exchangeable replacements
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5727005/
https://www.ncbi.nlm.nih.gov/pubmed/29234984
http://dx.doi.org/10.1186/s13321-017-0251-x
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