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

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

  • 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

Latest Publications & Presentations

Publication

Sterling T, Irwin JJ, (2015)

ZINC 15--Ligand Discovery for Everyone.

Journal of chemical information and modeling, 2015;55(11):2324-37

Publication

Irwin JJ, Shoichet BK, Mysinger MM, Huang N, Colizzi F, Wassam P, Cao Y, (2009)

Automated docking screens: a feasibility study.

Journal of medicinal chemistry, 2009;52(18):5712-20

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