CASE Ultra is software program used in computational toxicology that identifies structural alerts related to toxicity using (Q)SAR. 

Toxicity Endpoints

CASE Ultra (Q)SAR models are validated using OECD guidelines and come with QMRF reports. Models are available for the following toxicological endpoints:

Bacterial Mutagenicity/ICH M7 more



Skin Sensitization

Acute Toxicity

Endocrine Disruption

Reproductive Toxicity

Developmental Toxicity



Renal Toxicity



Structural Alerts

Similarity measures are automatically employed to find analogs that have the same structural alerts as the query chemical. The program also alerts the user to alerts contained by analogs that are not shared with the query chemical when appropriate.

Different types of searches are usually needed to support in silico toxicity assessments. The databases in the MultiCASE platform are used for these tasks:

Bioactivity Search

This type of search is applied automatically by the software. When a query chemical is submitted for assessment, the connected databases are searched to determine if any experimental activity data is available. If found, the search result is reported with details such as assay conditions, dosage, duration of treatment, and species/strain information.

Similarity-Based Search

Similarity-based searches can be carried out for read-across purposes and to search for structural analogs to aid in expert review.

Substructure Search

Substructure searches are sometimes used to determine the toxicity potential of specific parts of a query chemical structure. Retrieved hits with specific structural alerts can be used to determine the alerts’ relevance in the context of the query chemical. Special alert environment similarity measures are employed for finding relevant analogs that have a similar structural environment around an alert.

Data Curation

Curation of chemical data is a crucial starting step in any workflow and is carried out using the DataKurator tool. Appropriate curation is critical in getting accurate results and needed for harmonizing the structures of the query chemicals with the databases to reduce out of domain outcomes and to increase the success of the database searches. DataKurator can be used to perform batch curation of tens of thousands of chemicals at a time.


for limited testing needs
  • Fixed Number of Queries
  • No Expiration Date
  • Local Installation
  • Software Updates Included

Annual License

for routine testing needs
  • Unlimited Queries
  • Yearly Renewal
  • Local Installation
  • Software Updates Included
Best Value


for minimal testing needs
  • Results and Reports Provided
  • Optional Expert Review
  • No Installation Required

Software packages are customized to meet the needs of the user. Factors that affect pricing include length of license, number of endpoints, and number of users. Please contact us to request a quote.

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...

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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...

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Critical evaluation of human oral bioavailability for pharmaceutical drugs by using various cheminformatics approaches

3 Dec 2013

Oral bioavailability F is a key factor that determines the fate of a new drug in...

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Effectiveness of CASE Ultra Expert System in Evaluating Adverse Effects of Drugs

14 Jan 2013

The purpose of this pilot study is to test the QSAR expert system CASE Ultra for...

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Optimizing predictive performance of CASE Ultra expert system models using the applicability domains of individual toxicity alerts

4 Sep 2012

This paper describes a method to construct applicability domains for individual toxicity alerts that are part...