GRASS: semi-automated NMR-based structure elucidation of saccharides.
Bioinformatics
; 34(6): 957-963, 2018 03 15.
Article
em En
| MEDLINE
| ID: mdl-29092007
ABSTRACT
Motivation Carbohydrates play crucial roles in various biochemical processes and are useful for developing drugs and vaccines. However, in case of carbohydrates, the primary structure elucidation is usually a sophisticated task. Therefore, they remain the least structurally characterized class of biomolecules, and it hampers the progress in glycochemistry and glycobiology. Creating a usable instrument designed to assist researchers in natural carbohydrate structure determination would advance glycochemistry in biomedical and pharmaceutical applications. Results:
We present GRASS (Generation, Ranking and Assignment of Saccharide Structures), a novel method for semi-automated elucidation of carbohydrate and derivative structures which uses unassigned 13C NMR spectra and information obtained from chromatography, optical, chemical and other methods. This approach is based on new methods of carbohydrate NMR simulation recently reported as the most accurate. It combines a broad diversity of supported structural features, high accuracy and performance. Availability and implementation GRASS is implemented in a free web tool available at http//csdb.glycoscience.ru/grass.html. Contact kapaev_roman@mail.ru or netbox@toukach.ru. Supplementary information Supplementary data are available at Bioinformatics online.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Software
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Configuração de Carboidratos
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Espectroscopia de Ressonância Magnética
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Biologia Computacional
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Glicômica
Limite:
Animals
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Humans
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article