New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations

New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations Full article

Journal

Journal of Chemical Information and Modeling
ISSN: 1549-960X , E-ISSN: 1549-9596

Output data

Year: 2020, Volume: 60, Number: 3, Pages: 1276-1289 Pages count : 14 DOI: 10.1021/acs.jcim.9b00744

Authors

Toukach Philip V. ^1,2 , Egorova Ksenia S. ¹

Affiliations

1	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prosect 47, Moscow, Russia 119991
2	National Research University Higher School of Economics, Myasnitskaya 20, Moscow, Russia 101000

The CSDB Linear notation for carbohydrate sequences utilized in the Carbohydrate Structure Database (CSDB) has been improved to meet modern requirements in glycoinformatics. The new features include: the possibility to combine repeating and nonrepeating moieties in one structure; support of carbon–carbon bonds; and usage of SMILES encodings for unambiguous chemical description of glycan structures, including aglycons and atypical components. The new capabilities of CSDB Linear, together with the older ones, allow efficient detection of errors in CSDB and, at the same time, ensure the absence of informatic problems common for human-readable notations. The CSDB Linear implementation provides translation to other carbohydrate notations and multiple procedures for content error checking.

Toukach P.V. , Egorova K.S.
New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations
Journal of Chemical Information and Modeling. 2020. V.60. N3. P.1276-1289. DOI: 10.1021/acs.jcim.9b00744 WOS Scopus OpenAlex

≡ Web of science:	WOS:000526390800022
≡ Scopus:	2-s2.0-85078682892
≡ OpenAlex:	W2992311071