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SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites

The traditional work of a natural products researcher consists in large part of time-consuming experimental work, collecting biota to prepare and analyze extracts and to identify innovative metabolites. However, along this long scientific path, much information is lost or restricted to a specific ni...

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Autores principales: Scotti, Marcus Tullius, Herrera-Acevedo, Chonny, Oliveira, Tiago Branquinho, Costa, Renan Paiva Oliveira, Santos, Silas Yudi Konno de Oliveira, Rodrigues, Ricardo Pereira, Scotti, Luciana, Da-Costa, Fernando Batista
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017134/
https://www.ncbi.nlm.nih.gov/pubmed/29301376
http://dx.doi.org/10.3390/molecules23010103
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author Scotti, Marcus Tullius
Herrera-Acevedo, Chonny
Oliveira, Tiago Branquinho
Costa, Renan Paiva Oliveira
Santos, Silas Yudi Konno de Oliveira
Rodrigues, Ricardo Pereira
Scotti, Luciana
Da-Costa, Fernando Batista
author_facet Scotti, Marcus Tullius
Herrera-Acevedo, Chonny
Oliveira, Tiago Branquinho
Costa, Renan Paiva Oliveira
Santos, Silas Yudi Konno de Oliveira
Rodrigues, Ricardo Pereira
Scotti, Luciana
Da-Costa, Fernando Batista
author_sort Scotti, Marcus Tullius
collection PubMed
description The traditional work of a natural products researcher consists in large part of time-consuming experimental work, collecting biota to prepare and analyze extracts and to identify innovative metabolites. However, along this long scientific path, much information is lost or restricted to a specific niche. The large amounts of data already produced and the science of metabolomics reveal new questions: Are these compounds known or new? How fast can this information be obtained? To answer these and other relevant questions, an appropriate procedure to correctly store information on the data retrieved from the discovered metabolites is necessary. The SistematX (http://sistematx.ufpb.br) interface is implemented considering the following aspects: (a) the ability to search by structure, SMILES (Simplified Molecular-Input Line-Entry System) code, compound name and species; (b) the ability to save chemical structures found by searching; (c) compound data results include important characteristics for natural products chemistry; and (d) the user can find specific information for taxonomic rank (from family to species) of the plant from which the compound was isolated, the searched-for molecule, and the bibliographic reference and Global Positioning System (GPS) coordinates. The SistematX homepage allows the user to log into the data management area using a login name and password and gain access to administration pages. In this article, we introduced a modern and innovative web interface for the management of a secondary metabolite database. With its multiplatform design, it is able to be properly consulted via the internet and managed from any accredited computer. The interface provided by SistematX contains a wealth of useful information for the scientific community about natural products, highlighting the locations of species from which compounds are isolated.
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spelling pubmed-60171342018-11-13 SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites Scotti, Marcus Tullius Herrera-Acevedo, Chonny Oliveira, Tiago Branquinho Costa, Renan Paiva Oliveira Santos, Silas Yudi Konno de Oliveira Rodrigues, Ricardo Pereira Scotti, Luciana Da-Costa, Fernando Batista Molecules Technical Note The traditional work of a natural products researcher consists in large part of time-consuming experimental work, collecting biota to prepare and analyze extracts and to identify innovative metabolites. However, along this long scientific path, much information is lost or restricted to a specific niche. The large amounts of data already produced and the science of metabolomics reveal new questions: Are these compounds known or new? How fast can this information be obtained? To answer these and other relevant questions, an appropriate procedure to correctly store information on the data retrieved from the discovered metabolites is necessary. The SistematX (http://sistematx.ufpb.br) interface is implemented considering the following aspects: (a) the ability to search by structure, SMILES (Simplified Molecular-Input Line-Entry System) code, compound name and species; (b) the ability to save chemical structures found by searching; (c) compound data results include important characteristics for natural products chemistry; and (d) the user can find specific information for taxonomic rank (from family to species) of the plant from which the compound was isolated, the searched-for molecule, and the bibliographic reference and Global Positioning System (GPS) coordinates. The SistematX homepage allows the user to log into the data management area using a login name and password and gain access to administration pages. In this article, we introduced a modern and innovative web interface for the management of a secondary metabolite database. With its multiplatform design, it is able to be properly consulted via the internet and managed from any accredited computer. The interface provided by SistematX contains a wealth of useful information for the scientific community about natural products, highlighting the locations of species from which compounds are isolated. MDPI 2018-01-03 /pmc/articles/PMC6017134/ /pubmed/29301376 http://dx.doi.org/10.3390/molecules23010103 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Technical Note
Scotti, Marcus Tullius
Herrera-Acevedo, Chonny
Oliveira, Tiago Branquinho
Costa, Renan Paiva Oliveira
Santos, Silas Yudi Konno de Oliveira
Rodrigues, Ricardo Pereira
Scotti, Luciana
Da-Costa, Fernando Batista
SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites
title SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites
title_full SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites
title_fullStr SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites
title_full_unstemmed SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites
title_short SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites
title_sort sistematx, an online web-based cheminformatics tool for data management of secondary metabolites
topic Technical Note
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017134/
https://www.ncbi.nlm.nih.gov/pubmed/29301376
http://dx.doi.org/10.3390/molecules23010103
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