BindingDB: A Tool for Structure-Based Drug Discovery

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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.