Computational Toxicology

Principal Investigator:

Dr. John Mitchell

Ph.D. student Mr. Richard Marchese-Robinson.

Computational toxicology is a broad discipline, which seeks to “analyze, model, and estimate chemical toxicity based upon structure activity relationships (SAR)". It is of increasing relevance in drug discovery/development, and in regulatory assessment; the new EU regulatory framework for chemical safety assessment (REACH) explicitly encourages the use of quantitative structure activity relationships (QSARs). Supervised by Dr. John Mitchell (now in St. Andrews) and Prof. Robert Glen, a number of toxicological endpoints are being investigated using calculated molecular properties and machine learning methods.

Summary

Date:

Oct 2008 - Oct 2011

Research group:

Glen Group

Members:

Mr Richard Marchese-Robinson

Partners & Collaborators:

Unilever

Funders:

EPSRC