BindingDB: A Tool for Structure-Based Drug Discovery

描述(由申请人提供)：药物发现项目通常会产生大量对其他研究小组有相当大价值的约束性数据。目前，这些数据几乎完全通过科学期刊发表。这些期刊提供不可或缺的档案服务，现已以电子格式提供，并可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，它们没有提供访问数字形式的数据、根据化学结构查询、下载化学结构的计算机表示、发布任何细节的大型数据集或在绑定数据与结构或序列数据之间导航的机制。该项目旨在通过提供这些和其他功能来加速发现目标配体，方法是建立一个大型的、适当侧重的和不断增加的结合测量集合，再加上用于查询数据库和利用数据的可上网工具。将特别注意有三维结构可用或可以准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两年。本项目将极大地扩大BindingDB的持有量和功能，以创建公共生物信息学基础设施的一个独特和有价值的组成部分。

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.