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.
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 of ACD/Tox Suite
• 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
Manufacturer Advanced Chemistry Development, Inc., (ACD/Labs)
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