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JIB
2006

A structural keystone for drug design

13 years 3 months ago
A structural keystone for drug design
3D-structures of proteins and potential ligands are the cornerstones of rational drug design. The first brick to build upon is selecting a protein target and finding out whether biologically active compounds are known. Both tasks require more information than the structures themselves provide. For this purpose we have built a web resource bridging protein and ligand databases. It consists of three parts: i) A data warehouse on annotation of protein structures that integrates many well-known databases such as Swiss-Prot, SCOP, ENZYME and others. ii) A conformational library of structures of approved drugs. iii) A conformational library of ligands from the PDB, linking the realms of proteins and small molecules. The data collection contains structures of 30,000 proteins, 5,000 different ligands from 70,000 ligand-protein complexes, and 2,500 known drugs. Sets of protein structures can be refined by criteria like protein fold, family, metabolic pathway, resolution and textual annotation....
Kristian Rother, Mathias Dunkel, Elke Michalsky, S
Added 13 Dec 2010
Updated 13 Dec 2010
Type Journal
Year 2006
Where JIB
Authors Kristian Rother, Mathias Dunkel, Elke Michalsky, Silke Trißl, Andrean Goede, Ulf Leser, Robert Preissner
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