Chemical graph generators

Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design...

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Detalles Bibliográficos
Autores principales: Yirik, Mehmet Aziz, Steinbeck, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2021
Materias:
Topic Page
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7785115/
https://www.ncbi.nlm.nih.gov/pubmed/33400699
http://dx.doi.org/10.1371/journal.pcbi.1008504
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author Yirik, Mehmet Aziz
Steinbeck, Christoph
author_facet Yirik, Mehmet Aziz
Steinbeck, Christoph
author_sort Yirik, Mehmet Aziz
collection PubMed
description Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology.
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spelling pubmed-77851152021-01-07 Chemical graph generators Yirik, Mehmet Aziz Steinbeck, Christoph PLoS Comput Biol Topic Page Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology. Public Library of Science 2021-01-05 /pmc/articles/PMC7785115/ /pubmed/33400699 http://dx.doi.org/10.1371/journal.pcbi.1008504 Text en © 2021 Yirik, Steinbeck http://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
spellingShingle Topic Page
Yirik, Mehmet Aziz
Steinbeck, Christoph
Chemical graph generators
title Chemical graph generators
title_full Chemical graph generators
title_fullStr Chemical graph generators
title_full_unstemmed Chemical graph generators
title_short Chemical graph generators
title_sort chemical graph generators
topic Topic Page
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7785115/
https://www.ncbi.nlm.nih.gov/pubmed/33400699
http://dx.doi.org/10.1371/journal.pcbi.1008504
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