- Highlighted Item:
- Publisher:Elsevier
- Publication Date:Apr 2015
- Reference:Regulatory Toxicology and Pharmacology, 2015, 71(3), pp388-397
- DOI:10.1016/j.yrtph.2015.01.010
- PMID:
- Publication Type:Paper
- Related Products:
- Scientific Area:
- Endpoint:Mutagenicity
- Industry Type:
An evaluation of in-house and off-the-shelf in silico models: Implications on guidance for mutagenicity assessment
The evaluation of impurities for genotoxicity using in silico models are commonplace and have become accepted by regulatory agencies. Recently, the ICH M7 Step 4 guidance was published and requires two complementary models for genotoxicity assessments. Over the last ten years, many companies have developed their own internal genotoxicity models built using both public and in-house chemical structures and bacterial mutagenicity data. However, the proprietary nature of internal structures prevents sharing of data and the full OECD compliance of such models. This analysis investigated whether using in-house internal compounds for training models is needed and substantially impacts the results of in silico genotoxicity assessments, or whether using commercial-off-the-shelf (COTS) packages such as Derek Nexus or Leadscope provide adequate performance.
