Identifying key interactions and the determinant structural patterns between small molecules and their biological targets remains a major challenge in the field of drug discovery and drug repurposing. Here we introduce CARLSBAD, a platform and database designed to guide the network-based discovery of such complex patterns with the help of maximal overlapping substructures and hierarchical scaffolds. Bioactivity data are delivered on a basis of consensus of leading bioactivity databases (IUPHAR-DB, PDSP, WOMBAT, PubChem, ChEMBL) enhanced by systematic confidence annotations. A web application and a Cytoscape plugin provide a convenient interface for exploring and analyzing interactions between millions of molecules and thousands of biological targets. Applications using the Cytoscape plugin based on CARLSBAD data will be presented.

CARLSBAD (Confederated Annotated Research Libraries for Small molecule BioActivity Data): A database and its platform

243rd National Meeting (2012)

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