A structural keystone for drug design

• Main Authors: Rother Kristian, Dunkel Mathias, Michalsky Elke, Trissl Silke, Goede Andrean, Leser Ulf, Preissner Robert
• Format: Article
• Language: English
• Published: De Gruyter 2006-06-01
• Series: Journal of Integrative Bioinformatics
• Online Access: http://www.degruyter.com/view/j/jib.2006.3.issue-1/biecoll-jib-2006-19/biecoll-jib-2006-19.xml?format=INT

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.