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Chemsearch: collaborative compound libraries with structure-aware browsing

SUMMARY: Chemsearch is a cross-platform server application for developing and managing a chemical compound library and associated data files, with an interface for browsing and search that allows for easy navigation to a compound of interest, similar compounds or compounds that have desired structur...

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Detalles Bibliográficos
Autores principales: Gaffney, Stephen G, Smaga, Sarah, Schepartz, Alanna, Townsend, Jeffrey P
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9710581/
https://www.ncbi.nlm.nih.gov/pubmed/36700113
http://dx.doi.org/10.1093/bioadv/vbab008
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author Gaffney, Stephen G
Smaga, Sarah
Schepartz, Alanna
Townsend, Jeffrey P
author_facet Gaffney, Stephen G
Smaga, Sarah
Schepartz, Alanna
Townsend, Jeffrey P
author_sort Gaffney, Stephen G
collection PubMed
description SUMMARY: Chemsearch is a cross-platform server application for developing and managing a chemical compound library and associated data files, with an interface for browsing and search that allows for easy navigation to a compound of interest, similar compounds or compounds that have desired structural properties. With provisions for access control and centralized document and data storage, Chemsearch supports collaboration by distributed teams. AVAILABILITY AND IMPLEMENTATION: Chemsearch is a free and open-source Flask web application that can be linked to a Google Workspace account. Source code is available at https://github.com/gem-net/chemsearch (GPLv3 license). A Docker image allowing rapid deployment is available at https://hub.docker.com/r/cgemcci/chemsearch.
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spelling pubmed-97105812023-01-24 Chemsearch: collaborative compound libraries with structure-aware browsing Gaffney, Stephen G Smaga, Sarah Schepartz, Alanna Townsend, Jeffrey P Bioinform Adv Applications Note SUMMARY: Chemsearch is a cross-platform server application for developing and managing a chemical compound library and associated data files, with an interface for browsing and search that allows for easy navigation to a compound of interest, similar compounds or compounds that have desired structural properties. With provisions for access control and centralized document and data storage, Chemsearch supports collaboration by distributed teams. AVAILABILITY AND IMPLEMENTATION: Chemsearch is a free and open-source Flask web application that can be linked to a Google Workspace account. Source code is available at https://github.com/gem-net/chemsearch (GPLv3 license). A Docker image allowing rapid deployment is available at https://hub.docker.com/r/cgemcci/chemsearch. Oxford University Press 2021-07-16 /pmc/articles/PMC9710581/ /pubmed/36700113 http://dx.doi.org/10.1093/bioadv/vbab008 Text en © The Author(s) 2021. Published by Oxford University Press. https://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/ (https://creativecommons.org/licenses/by/4.0/) ), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Applications Note
Gaffney, Stephen G
Smaga, Sarah
Schepartz, Alanna
Townsend, Jeffrey P
Chemsearch: collaborative compound libraries with structure-aware browsing
title Chemsearch: collaborative compound libraries with structure-aware browsing
title_full Chemsearch: collaborative compound libraries with structure-aware browsing
title_fullStr Chemsearch: collaborative compound libraries with structure-aware browsing
title_full_unstemmed Chemsearch: collaborative compound libraries with structure-aware browsing
title_short Chemsearch: collaborative compound libraries with structure-aware browsing
title_sort chemsearch: collaborative compound libraries with structure-aware browsing
topic Applications Note
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9710581/
https://www.ncbi.nlm.nih.gov/pubmed/36700113
http://dx.doi.org/10.1093/bioadv/vbab008
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