Integrated Chemogenomics Workbench, canSAR

Computational Biology and Chemogenomics Team

Section: Section of Cancer Therapeutics (including the Cancer Research UK Centre for Cancer Therapeutics)

The group is developing the first chemogenomic resource for capturing and integrating cancer drug discovery data. canSAR is a large database of biological, chemical, screening, ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity), and clinically derived side-effect and compound progression data.

Biological information includes targets, annotation, sequences, mutations and SNPs, model organism orthologues, 3D structures, expression and interaction data. Much of this biological data will derive from or link through another of the ICR’s data resources: ROCK.

The database will also include curated chemical structures of relevance for cancer research. These include approved marketed drugs, clinical candidates and screened compounds. All bioactivity data, including binding data, screening and ADMET data, will be curated and integrated into the system.

Further therapeutics including monoclonal antibodies and other biotherapeutics will eventually be integrated into the system.

The data in canSAR comes from both public resources and internal ICR data.

A web-interface will be developed to enable interrogation of this data using target-based searches, chemical structure searches as well as tools for queries, clustering and visualization of all the data in canSAR.

canSAR will afford users from different disciplines to utilize the full breadth of this chemogenomic data to answer specific questions. For example, identify or predict likely compound/scaffold bioactivity fingerprints; establish alternative chemical intervention points within a pathway; assess usefulness of particular model organisms for particular targets; identify opportunities for synthetic lethality; among many other questions.