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QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity

The new software QSARINS‐Chem standalone version is a multiplatform tool, freely downloadable, for the in silico profiling of multiple properties and activities of organic chemicals. This software, which is based on the concept of the QSARINS‐chem module embedded in the QSARINS software, has been fu...

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Autores principales: Chirico, Nicola, Sangion, Alessandro, Gramatica, Paola, Bertato, Linda, Casartelli, Ilaria, Papa, Ester
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8251994/
https://www.ncbi.nlm.nih.gov/pubmed/33973667
http://dx.doi.org/10.1002/jcc.26551
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author Chirico, Nicola
Sangion, Alessandro
Gramatica, Paola
Bertato, Linda
Casartelli, Ilaria
Papa, Ester
author_facet Chirico, Nicola
Sangion, Alessandro
Gramatica, Paola
Bertato, Linda
Casartelli, Ilaria
Papa, Ester
author_sort Chirico, Nicola
collection PubMed
description The new software QSARINS‐Chem standalone version is a multiplatform tool, freely downloadable, for the in silico profiling of multiple properties and activities of organic chemicals. This software, which is based on the concept of the QSARINS‐chem module embedded in the QSARINS software, has been fully redesigned and redeveloped in the Java™ language. In addition to a selection of models included in the old module, the new software predicts biotransformation rates and aquatic toxicities of pharmaceuticals and personal care products in multiple organisms, and offers a suite of tools for the analysis of predictions. Furthermore, a comprehensive and transparent database of molecular structures is provided. The new QSARINS‐Chem standalone version is an informative and solid tool, which is useful to support the assessment of the potential hazard and risks related to organic chemicals and is dedicated to users which are interested in the application of QSARs to generate reliable predictions.
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spelling pubmed-82519942021-07-07 QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity Chirico, Nicola Sangion, Alessandro Gramatica, Paola Bertato, Linda Casartelli, Ilaria Papa, Ester J Comput Chem Software Note The new software QSARINS‐Chem standalone version is a multiplatform tool, freely downloadable, for the in silico profiling of multiple properties and activities of organic chemicals. This software, which is based on the concept of the QSARINS‐chem module embedded in the QSARINS software, has been fully redesigned and redeveloped in the Java™ language. In addition to a selection of models included in the old module, the new software predicts biotransformation rates and aquatic toxicities of pharmaceuticals and personal care products in multiple organisms, and offers a suite of tools for the analysis of predictions. Furthermore, a comprehensive and transparent database of molecular structures is provided. The new QSARINS‐Chem standalone version is an informative and solid tool, which is useful to support the assessment of the potential hazard and risks related to organic chemicals and is dedicated to users which are interested in the application of QSARs to generate reliable predictions. John Wiley & Sons, Inc. 2021-05-11 2021-07-30 /pmc/articles/PMC8251994/ /pubmed/33973667 http://dx.doi.org/10.1002/jcc.26551 Text en © 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ (https://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Software Note
Chirico, Nicola
Sangion, Alessandro
Gramatica, Paola
Bertato, Linda
Casartelli, Ilaria
Papa, Ester
QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
title QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
title_full QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
title_fullStr QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
title_full_unstemmed QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
title_short QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
title_sort qsarins‐chem standalone version: a new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity
topic Software Note
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8251994/
https://www.ncbi.nlm.nih.gov/pubmed/33973667
http://dx.doi.org/10.1002/jcc.26551
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