BindingDB: A Tool for Structure-Based Drug Discovery

BindingDB：基于结构的药物发现工具

• 批准号: 6846561
• 负责人: MICHAEL K. GILSON
• 金额: $ 39.52万
• 依托单位: UNIVERSITY OF MD BIOTECHNOLOGY INSTITUTE
• 依托单位国家: 美国
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-02-01 至 2008-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6846561
• 关键词: Internet; bioinformatics; chemical structure; data management; information dissemination; information retrieval; information systems; ligands; measurement; molecular biology information system; structural biology

DESCRIPTION (provided by applicant): Drug-discovery projects typically generate large quantities of binding data that is of considerable value to other research groups. Currently, these data are published almost exclusively via the scientific journals. The journals provide an indispensable archival service, are now available in electronic formats, and can be searched in useful ways. However, they also impose severe restrictions. For example, they provide no mechanisms for accessing data in numerical form, querying according to chemical structure, downloading computer representations of chemical structure, publishing large datasets in any detail, or navigating among binding data to structural or sequence data. This project aims to accelerate the discovery of targeted ligands by providing these and other functionalities through the establishment of a large, appropriately focused, and growing collection of binding measurements, coupled with web-accessible tools for querying the database and utilizing the data. Particular attention will be given to data for targets for which 3- dimensional structures are available or can be accurately modeled. This project will build on the BindingDB database (www.bindingdb.org), which has been in operation for approximately 2 years. The present project will dramatically expand the holdings and functionality of BindingDB to create a unique and valuable component of the public bioinformatics infrastructure.

描述（由申请人提供）：药物发现项目通常会产生大量的结合数据，这些数据对其他研究小组具有相当大的价值。目前，这些数据几乎全部通过科学期刊发表。这些期刊提供了不可或缺的档案服务，现在以电子格式提供，并且可以通过有用的方式进行搜索。然而，他们也施加了严格的限制。例如，它们没有提供用于访问数字形式的数据、根据化学结构进行查询、下载化学结构的计算机表示、以任何细节发布大型数据集或在将数据绑定到结构或序列数据之间导航的机制。该项目旨在通过建立一个大型、适当集中且不断增长的结合测量集合，并结合用于查询数据库和利用数据的网络可访问工具，提供这些和其他功能，从而加速目标配体的发现。将特别关注具有 3 维结构可用或可以精确建模的目标的数据。该项目将建立在 BindingDB 数据库 (www.bindingdb.org) 的基础上，该数据库已经运行了大约 2 年。目前的项目将极大地扩展 BindingDB 的持有量和功能，以创建公共生物信息学基础设施的独特且有价值的组成部分。