Software for the prediction of basic toxicity endpoints from chemical structure.
ACD/Tox Suite is a collection of software modules that predict probabilities for basic toxicity endpoints. You can customize your prediction suite by choosing from a number of expert modules including hERG Inhibition, CYP3A4 Inhibition, Genotoxicity, Acute Toxicity, Aquatic Toxicity, Eye/Skin Irritation, Endocrine System Disruption, and Health Effects. Predictions are made from chemical structure and based upon large validated databases and QSAR models, in combination with expert knowledge of organic chemistry and toxicology.
The Package for Toxicity Screening of Impurities in ACD/Tox Suite provides a battery of in silico tests to accurately assess the genotoxic and carcinogenic potential of impurities in drug products found to be below the threshold of toxicological concern, helping companies remain compliant with regulatory submission requirements.
Main Features:
- From simple structure input (name, 2D structure, or SMILES string), obtain predicted values with a reliability index
- See a display of up to 5 similar compounds from within the training set with literature data and references
- Perform calculations of large compound collections with batch modules
- Access the related database in certain modules—fully searchable by a variety of parameters
- Train select models with in-house data to better reflect proprietary chemical space, and improve prediction accuracy
Benefits
- Reduce attrition rates with early in silico toxicity screening
- Provide timely information to direct new compound synthesis
- Focus animal testing requirements
- Gain a clearer understanding of the toxicity profile of your compounds
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