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drug discovery

Drug discovery

Organising, linking and discovering biomolecule structural data

Structural biology is producing unprecedented amounts of data that increase not only in number, but also in size and complexity and that span an ever-wider range of resolutions, including low-resolution data. While there are very good bioinformatics tools for the analysis, validation and comparison of detailed atomic structures, at present there are very few tools available to work with low-resolution data (i.e. volume or shape data).

Unlocking biomolecule volume data

Information on the structure of macromolecules is important for biology and medicine because the function of many important biological processes can be directly linked to macromolecular structure or changes therein. For example, structural information on how a drug is bound to a target may yield vital clues on how to optimize its structure to promote more efficient binding. The BioMedBridges shape-matching software - which will be incorporated into a web-based shape-matching service - will enable the wealth of low-resolution volume data in the EMDB and PDB resources to be searched based on their shape, providing entirely new perspectives on the relationships between structures.

Unlocking small-molecule resources

The UniChem connectivity search function allows users to find not only exact matches of their chemical structure across 60 million related molecules from 21 data sources worldwide, but also identifies 'equivalent' structures that have the same atom connectivity while differing in stereochemistry or isotopic composition, or which exist in a different salt form. This functionality is particularly important in the development of new pharmaceuticals, where early candidate triage can save significant amounts of time and money.
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