In silico prediction of toxicity

TKT offers unique expertise and experience in the field of predictive toxicology and can provide important information for any drug project or chemical assessment. We conduct in silico predictions with regulatory accepted tools in this field including Derek Nexus™ and Leadscope®. TKT has highly experienced specialists evaluating the core data behind any toxicological alert fired.

A few examples of applications:

  • QSAR and analogue-based chemical safety evaluations.
  • QSAR predictions of genotoxicity/carcinogenicity of molecules, in accordance with regulatory requirements (ICH M7).
  • Risk evaluation and qualification strategies of potentially genotoxic impurities in APIs and marketed products.
  • Prediction of various toxicity endpoints for early drug selection or candidate characterization in drug discovery.
  • Risk assessment of process intermediates with limited data.

Additional information

The ICH M7 Guideline on Assessment and Control of DNA Reactive (Mutagenic) Impurities in Pharmaceuticals to Limit Potential Carcinogenic Risk:

  • Two (Q)SAR prediction methodologies that complement each other should be applied.
  • One methodology should be expert rule-based, and the second methodology should be statistical-based.
  • The outcome of any computer system-based analysis should be reviewed with the use of expert knowledge.

For further information and requests for quotations, please use our contact form, or contact any of our consultants.

Drug development