Relibase:: Design and development of a database for comprehensive analysis of protein-ligand interactions
Relibase:: Design and development of a database for comprehensive analysis of protein-ligand interactions
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DOI：
10.1016/s0022-2836(02)01408-0
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发表时间：
2003-02-14
影响因子：
5.6
通讯作者：
Klebe, G
中科院分区：
文献类型：
--
作者：
Hendlich, M;Bergner, A;Klebe, G
从呈指数增长的具有结构特征的蛋白质-配体复合物中发现知识作为基于结构的药物设计的信息来源是当代药物研究的主要挑战。考虑到对强大的数据检索、集成和分析工具的需求，Relibase被开发为一个专门设计用于处理蛋白质配体相关问题和任务的数据库系统。在这里，我们描述了Relibase核心数据库系统的设计和功能。Relibase的功能包括，例如，叠加配体结合位点的详细分析，配体相似性和子结构搜索，以及蛋白质-配体和蛋白质-蛋白质相互作用模式的3D搜索。Relibase提供的广泛功能及其高水平的数据集成，沿着其灵活直观的界面，使Relibase成为一个宝贵的数据挖掘工具，可以显着提高药物开发过程。一个例子，说明了一个三维查询的四元配体氮原子与蛋白质中的芳环系统相互作用，在药学上相关的目标蛋白质，如，例如乙酰胆碱酯酶中发现的模式，进行了讨论。(C)2003爱思唯尔科技有限公司版权所有。
Knowledge discovery from the exponentially growing body of structurally characterised protein-ligand complexes as a source of information in structure-based drug design is a major challenge in contemporary drug research. Given the need for powerful data retrieval, integration and analysis tools, Relibase was developed as a database system particularly designed to handle protein-ligand related problems and tasks. Here, we describe the design and functionality of the Relibase core database system. Features of Relibase include, e.g. the detailed analysis of superimposed ligand binding sites, ligand similarity and substructure searches, and 3D searches for protein-ligand and protein-protein interaction patterns. The broad range of functions provided in Relibase and its high level of data integration, along with its flexible and intuitive interface, makes Relibase an invaluable data mining tool which can significantly enhance the drug development process. An example, illustrating a 3D query for quarternary ligand nitrogen atoms interacting with aromatic ring systems in proteins, a pattern found in pharmaceutically relevant target proteins such as, e.g. acetylcholine-esterase, is discussed. (C) 2003 Elsevier Science Ltd. All rights reserved.