Network-based analyses of drugs, targets and clinical outcomes: towards computer-aided drug repurposing

Tudor Oprea

Gergely Zahoransky-Kohalmi

Jeremy Yang

CARLSBAD (Confederated Annotated Research Libraries for Small molecule BioActivity Data), a.k.a. Chemical Pattern Detection and Visualization in Biological Networks

Our ongoing project integrates multiple bioactivity datasets, including PubChem, ChEMBL, IUPHAR-DB, PDSP, and WOMBAT, for discovery of patterns and relationships in the comprised chemical biology network, and utilizes Cytoscape as a visualization and analysis platform for custom selected sub-networks. State of the art cheminformatics tools for scaffold and maximum-common substructure analysis provide powerful and intuitive navigation of chemical space, and a rigorous and systematic indexing into protein-target biological space. Bi-partite network analysis will be presented as an effective and suitable paradigm for network analysis of protein targets and small molecules.