Technology Solutions & Outsourced Services for Computational Toxicology

Our leading computational toxicology products and services, originally developed by Leadcope Inc., and now part of the Instem solution portfolio, are helping organizations around the globe to unlock valuable knowledge contained in both public and proprietary sources of research data.  Our advanced informatics and prediction technology, along with database solutions, enable clients to accelerate the drug discovery and development process to predict toxicity and perform expert reviews for genetic toxicity, skin sensitization, carcinogenicity, acute toxicity, reproductive and developmental toxicity, organ toxicity and environmental toxicity.

Our innovative solutions allow researchers to combine their own proprietary data with publicly-curated toxicity databases. Clients searching our toxicity databases can access well over 600,000 toxicology studies for more than 200,000 chemicals, enabling fast, accurate, defendable and regulatory accepted predictions.

Our computational tox solutions support a variety of applications including the ICH M7 pharmaceutical impurities guideline, assessment of extractables and leachables, and classification and labelling.

Latest Software Release Available Now!

The latest edition of our leading computational toxicology software solution is available now. The release includes a comprehensive package of new and updated models and alerts to meet the growing market demand for in silico solutions.

Highlights include:

  • Updated Read Across Tool
  • Enhanced Skin Sensitization Models 
  • Updated Skin Irritation and Corrosion Models 
  • Updated Endocrine Activity Models
  • Improved Bacterial Mutagenicity Expert Alerts 
  • Models Predictive of Human Cardiac Events
  • Updated Abuse Liability Profiler
  • NEW Leadscope Model Applier™ N-nitrosamine CPCA Module

Read our latest news release to learn more.

Watch our On-Demand Launch Webcast

Available Resources

Software & Technology Solutions

Leadscope model applier: Easy-to-use software to apply prediction models, perform an expert review, and create reports.

Genetic toxicity (Q)SARs: Complete solutions for the computational assessment of genetic toxicity, including statistical-based and expert rule-based models

Advanced informatics and searching: Software to run computational models, perform read-across, advanced searching of chemicals and toxicity data, as well as capabilities for building QSAR models and automatically identifying expert alerts

Flexible deployment: Options include a stand-alone client, client-server implementation, as well as web browser and web service access

Predict GHS classifications: Computational solutions to predict acute toxicity, skin sensitization and irritation/corrosion classifications

Hazard assessment: Computational models and databases to support hazard assessment of carcinogenicity, reproductive and developmental toxicity, and organ toxicity (cardiological, hepatobiliary, urinary, neurotoxicity)

Toxicity databases: Access over 600,000 studies for over 200,000 chemicals covering genetic toxicity, cancer, reproductive/developmental toxicity, acute and chronic toxicity, sensitization, irritation/corrosion and many other endpoints

Example applications of computational toxicology include:

  • Genotoxic impurities
  • Residues of plant protection products
  • Extractables and leachables
  • Classification and labelling
  • Compound discovery
  • Comprehensive computational toxicity assessments

Outsourced Services & Consultancy

Predict™ In Silico Tox Service
A technology-enabled service delivering fast, efficient, comprehensive in silico toxicology predictions

Consulting program
This program supports independent consultants who wish to supply computational toxicology model results to their clients. The program has no up-front payments and includes unlimited training and support. Consultants pay a quarterly license fee, based on predictions made for their clients.

In silico toxicology consortia
This international collaborative effort includes over 60 organizations and is organized into a series of working groups addressing specific issues to support the acceptance and implementation of computational toxicology. These groups develop positions papers, create protocols for computational assessments, generate case studies, help to improve our understanding of structure-activity relationships and assesses whether state-of-the-art computational models are fit-for-purpose for different use cases.

Ask an Expert: Free Resource

Do you have any in silico questions? We encourage you to take advantage of this free industry resource. Simply drop an email to and one of our experts will respond ASAP and without any obligation.

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