Journal
JOURNAL OF CHEMINFORMATICS
Volume 12, Issue 1, Pages -Publisher
BMC
DOI: 10.1186/s13321-020-00467-y
Keywords
Natural products; Sugars; Carbohydrates; Deglycosylation; Cheminformatics; Chemistry Development Kit; CDK
Categories
Funding
- German Research Foundation [CRC1127]
- Carl-Zeiss-Foundation
Ask authors/readers for more resources
Sugar units in natural products are pharmacokinetically important but often redundant and therefore obstructing the study of the structure and function of the aglycon. Therefore, it is recommended to remove the sugars before a theoretical or experimental study of a molecule. Deglycogenases, enzymes that specialized in sugar removal from small molecules, are often used in laboratories to perform this task. However, there is no standardized computational procedure to perform this task in silico. In this work, we present a systematic approach for in silico removal of ring and linear sugars from molecular structures. Particular attention is given to molecules of biological origin and to their structural specificities. This approach is made available in two forms, through a free and open web application and as standalone open-source software.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available