- Publisher:Lhasa Limited
- Publication Date:Oct 2015
- Publication Type:Presentation
- Scientific Area:
- Industry Type:
In silico approaches to knowledge and data sharing
This presentation describes the role of Lhasa Limited within the scientific community and explores the main in silico approaches for toxicity prediction together with examples of the software developed for this use case. The talk illustrates two complementary in silico models; Derek Nexus is an expert, rule-based software that gives accurate toxicity predictions for a wide variety of endpoints and Sarah Nexus is a statistical-based software tool that gives accurate mutagenicity predictions.
Early, accurate in silico toxicity tests using Derek Nexus and Sarah Nexus is the quick, inexpensive way to identify potentially toxic chemicals, and therefore aiding the experts to reject unsuitable drug candidates. The ICH M7 guideline on Assessment and Control of DNA Reactive (Mutagenic) Impurities in Pharmaceuticals to Limit Potential Carcinogenic Risk proposes that a computational toxicology assessment should be performed using two complementary (Q)SAR methodologies that predict the outcome of a bacterial mutagenicity assay. Specifically one methodology should be expert rule-based and the second methodology should be statistical-based. (Q)SAR models utilising these prediction methodologies should also follow the validation principles set forth by the Organisation for Economic Co-operation and Development (OECD).
Sarah Nexus and Derek Nexus provide information that will help an expert meet the computational toxicological assessment requirements for the ICH M7 guidelines. By performing research on chemical, toxicology and metabolism data, our scientists are able to provide members with software systems that allow them to make predictions about the safety of chemicals, thereby providing public benefit through:
- Reducing the need for animal testing
- Improving the lengthy and costly process of developing new drugs
- Safeguarding human health from the adverse effects of chemicals
Presented by Crina Heghes at the 1st Romanian Congress on Toxicology, Bucharest, Romania; 17th October 2015.