Drug Target Identification

This module connects drugs, investigational compounds, natural products and other chemical tool compounds to the genes they modulate, allowing research questions that link cancer pharmacology to cancer genomics. Compounds are also linked to clinical trials and purchasing information, allowing investigators to see how these compounds have been used, and to use them for their own research.

Research Statement

Link drugs and other chemical tools to driver mutant proteins and other targets.
Quantify the druggability of each driver protein.
Develop a set of candidate, accessible ligands for each driver protein, from literature compounds, augmented by molecular docking and chemical similarity calculations.

Management Team
- Lincoln Stein, Principal Investigator
Development Team
- John Irwin, Research Team

Outcomes

Drug-target mapping has been incorporated into the ICGC portal, allowing fasceted search using drugs and the targets they modulate.
Links to additional information, including clinical trials and purchasability status, has also been integrated.
Further rich information about each compound including links to other annotated data sources, analog discovery, and much more is available via the ZINC website.

Software

ZINC

Database of commercially available and annotated molecules
DOCK Blaster

On-line molecular docking
Similarity Ensemble Approach (SEA)

For the prediction of biological targets of small molecules