N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Science, Leninsky prospect 47, 119991 Moscow, Russia.
Higher Chemical College, D. Mendeleev University of Chemical Technology of Russia, Miusskaya Square 9, 125047 Moscow, Russia.
Int J Mol Sci. 2020 Oct 18;21(20):7702. doi: 10.3390/ijms21207702.
Analysis and systematization of accumulated data on carbohydrate structural diversity is a subject of great interest for structural glycobiology. Despite being a challenging task, development of computational methods for efficient treatment and management of spatial (3D) structural features of carbohydrates breaks new ground in modern glycoscience. This review is dedicated to approaches of chemo- and glyco-informatics towards 3D structural data generation, deposition and processing in regard to carbohydrates and their derivatives. Databases, molecular modeling and experimental data validation services, and structure visualization facilities developed for last five years are reviewed.
分析和系统化碳水化合物结构多样性的积累数据是结构糖生物学的一个重要课题。尽管这是一项具有挑战性的任务,但开发用于有效处理和管理碳水化合物的空间(3D)结构特征的计算方法为现代糖科学开辟了新的领域。本文综述了化学信息学和糖信息学在生成、存储和处理碳水化合物及其衍生物的 3D 结构数据方面的方法。综述了过去五年开发的数据库、分子建模和实验数据验证服务以及结构可视化工具。