DrugTax: package for drug taxonomy identification and explainable feature extraction

DrugTax is an easy-to-use Python package for small molecule detailed characterization. It extends a previously explored chemical taxonomy making it ready-to-use in any Artificial Intelligence approach. DrugTax leverages small molecule representations as input in one of their most accessible and simp...

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Detalles Bibliográficos
Autores principales: Preto, A. J., Correia, Paulo C., Moreira, Irina S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9609197/
https://www.ncbi.nlm.nih.gov/pubmed/36303244
http://dx.doi.org/10.1186/s13321-022-00649-w
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author Preto, A. J.
Correia, Paulo C.
Moreira, Irina S.
author_facet Preto, A. J.
Correia, Paulo C.
Moreira, Irina S.
author_sort Preto, A. J.
collection PubMed
description DrugTax is an easy-to-use Python package for small molecule detailed characterization. It extends a previously explored chemical taxonomy making it ready-to-use in any Artificial Intelligence approach. DrugTax leverages small molecule representations as input in one of their most accessible and simple forms (SMILES) and allows the simultaneously extraction of taxonomy information and key features for big data algorithm deployment. In addition, it delivers a set of tools for bulk analysis and visualization that can also be used for chemical space representation and molecule similarity assessment. DrugTax is a valuable tool for chemoinformatic processing and can be easily integrated in drug discovery pipelines. DrugTax can be effortlessly installed via PyPI (https://pypi.org/project/DrugTax/) or GitHub (https://github.com/MoreiraLAB/DrugTax). GRAPHICAL ABSTRACT: [Image: see text] SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13321-022-00649-w.
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spelling pubmed-96091972022-10-28 DrugTax: package for drug taxonomy identification and explainable feature extraction Preto, A. J. Correia, Paulo C. Moreira, Irina S. J Cheminform Software DrugTax is an easy-to-use Python package for small molecule detailed characterization. It extends a previously explored chemical taxonomy making it ready-to-use in any Artificial Intelligence approach. DrugTax leverages small molecule representations as input in one of their most accessible and simple forms (SMILES) and allows the simultaneously extraction of taxonomy information and key features for big data algorithm deployment. In addition, it delivers a set of tools for bulk analysis and visualization that can also be used for chemical space representation and molecule similarity assessment. DrugTax is a valuable tool for chemoinformatic processing and can be easily integrated in drug discovery pipelines. DrugTax can be effortlessly installed via PyPI (https://pypi.org/project/DrugTax/) or GitHub (https://github.com/MoreiraLAB/DrugTax). GRAPHICAL ABSTRACT: [Image: see text] SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13321-022-00649-w. Springer International Publishing 2022-10-27 /pmc/articles/PMC9609197/ /pubmed/36303244 http://dx.doi.org/10.1186/s13321-022-00649-w Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/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/ (https://creativecommons.org/licenses/by/4.0/) . The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/ (https://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
Preto, A. J.
Correia, Paulo C.
Moreira, Irina S.
DrugTax: package for drug taxonomy identification and explainable feature extraction
title DrugTax: package for drug taxonomy identification and explainable feature extraction
title_full DrugTax: package for drug taxonomy identification and explainable feature extraction
title_fullStr DrugTax: package for drug taxonomy identification and explainable feature extraction
title_full_unstemmed DrugTax: package for drug taxonomy identification and explainable feature extraction
title_short DrugTax: package for drug taxonomy identification and explainable feature extraction
title_sort drugtax: package for drug taxonomy identification and explainable feature extraction
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9609197/
https://www.ncbi.nlm.nih.gov/pubmed/36303244
http://dx.doi.org/10.1186/s13321-022-00649-w
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