CASE Ultra
Designed in collaboration with the US FDA to assist with evaluating and classifying pharmaceutical impurities in accordance with the ICH M7 guideline.
Statistical Methodology
Our statistical model for bacterial mutagenicity was created and validated as part of a Research Collaboration Agreement (RCA) with the US FDA CDER branch. All training set data is publicly available.
Expert Rule-Based Methodology
Our expert rule-based model for bacterial mutagenicity was created and validated as part of a Research Collaboration Agreement (RCA) with the US FDA CDER branch. The model contains 240 expert alerts.
Expert Review Support
Expert review should accompany any in-silico analysis to provide additional context and rationale in support of a final conclusion. CASE Ultra contains the following functionalities to generate supporting evidence for ICH M7 predictions:
One Prediction
Arrive at a conclusive outcome from contradictory or inconclusive predictions from the two (Q)SAR methodologies.
Compound Classification
Classify your compounds with respect to mutagenic and carcinogenic potential as outlined in ICH M7.
Surrogate Analysis
Search for surrogate chemicals to evaluate the mutagenic potential of structural alerts in the context of the query chemical’s structural environment. For example, if surrogates are experimentally Ames negative and contain the same alert as the query chemical, positive in-silico mutagenicity outcomes can be refuted and converted to ICH M7 Class 5.
Supporting Data
Access supporting mutagenicity and carcinogenicity data from databases.
Related Research
Publication
Management of pharmaceutical ICH M7 (Q)SAR predictions – The impact of model updates
C. Hasselgren et al.
Publication
MultiCASE Platform for In Silico Toxicology
S. Chakravarti, R. Saiakhov