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

2020, CASE Ultra, Webinar

Applying Expert Knowledge for ICH M7 Impurity Classification – Session 1

9 Jun 2020

MultiCASE s Dr Suman Chakravarti delves into the comprehensive scope of the ICH M7 guideline which...

Archive, CASE Ultra, Publication

Computing similarity between structural environments of mutagenicity alerts

20 Oct 2018

This article describes a method to generate molecular fingerprints from structural environments of mutagenicity alerts and...

Apply The Konsolidator tool to generate one prediction based on multiple models.

The Konsolidator tool will suggest an ICH M7 classification category and provide reasoning for the expert to consider.
Use The Konsolidator to identify relevant surrogates and their experimental Ames results.

The Konsolidator will list compound surrogates and provide Ames and rodent carcinogenicity data when available.