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具有相当价值的约束性数据。目前，这些数据几乎完全通过科学期刊发表。这些期刊提供了不可或缺的档案服务，现已提供电子格式，并可通过有用的方式进行搜索。但也有严格的限制。例如，它们没有提供任何机制来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，发布任何细节的大型数据集，或在将数据绑定到结构或序列数据之间进行导航。该项目旨在通过建立一个大型的，适当集中的，不断增长的结合测量集合，以及用于查询数据库和利用数据的网络访问工具，提供这些和其他功能，从而加速靶向配体的发现。特别注意的是，对于目标的三维结构是可用的或可以准确地建模的数据。该项目将建立在BindingDB数据库（www.bindingdb.org）的基础上，该数据库已运行约2年。本项目将极大地扩展BindingDB的内容和功能，以创建公共生物信息学基础设施的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.