Craig plot 2.0: an interactive navigation in the substituent bioisosteric space

Bioisosteric replacement is a standard technique that is used in medicinal chemistry to design analogs of bioactive molecules with similar biological activity and with additional improved characteristics. Successful application of this technique relies on a good knowledge of physicochemical properti...

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Detalles Bibliográficos
Autor principal: Ertl, Peter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6986056/
https://www.ncbi.nlm.nih.gov/pubmed/33431001
http://dx.doi.org/10.1186/s13321-020-0412-1
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author Ertl, Peter
author_facet Ertl, Peter
author_sort Ertl, Peter
collection PubMed
description Bioisosteric replacement is a standard technique that is used in medicinal chemistry to design analogs of bioactive molecules with similar biological activity and with additional improved characteristics. Successful application of this technique relies on a good knowledge of physicochemical properties of common organic substituents and an efficient way to navigate their space. In this study the properties of the most common substituents present in bioactive molecules are analysed and a freely-available web tool https://bit.ly/craigplot that allows visualization, analysis and selection of bioisosteric substituents is presented. [Image: see text]
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spelling pubmed-69860562020-02-03 Craig plot 2.0: an interactive navigation in the substituent bioisosteric space Ertl, Peter J Cheminform Software Bioisosteric replacement is a standard technique that is used in medicinal chemistry to design analogs of bioactive molecules with similar biological activity and with additional improved characteristics. Successful application of this technique relies on a good knowledge of physicochemical properties of common organic substituents and an efficient way to navigate their space. In this study the properties of the most common substituents present in bioactive molecules are analysed and a freely-available web tool https://bit.ly/craigplot that allows visualization, analysis and selection of bioisosteric substituents is presented. [Image: see text] Springer International Publishing 2020-01-28 /pmc/articles/PMC6986056/ /pubmed/33431001 http://dx.doi.org/10.1186/s13321-020-0412-1 Text en © The Author(s) 2020 Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. 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 in a credit line to the data.
spellingShingle Software
Ertl, Peter
Craig plot 2.0: an interactive navigation in the substituent bioisosteric space
title Craig plot 2.0: an interactive navigation in the substituent bioisosteric space
title_full Craig plot 2.0: an interactive navigation in the substituent bioisosteric space
title_fullStr Craig plot 2.0: an interactive navigation in the substituent bioisosteric space
title_full_unstemmed Craig plot 2.0: an interactive navigation in the substituent bioisosteric space
title_short Craig plot 2.0: an interactive navigation in the substituent bioisosteric space
title_sort craig plot 2.0: an interactive navigation in the substituent bioisosteric space
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6986056/
https://www.ncbi.nlm.nih.gov/pubmed/33431001
http://dx.doi.org/10.1186/s13321-020-0412-1
work_keys_str_mv AT ertlpeter craigplot20aninteractivenavigationinthesubstituentbioisostericspace

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