Toxicity Prediction by Advanced Chemistry Development, Inc., (ACD/Labs)

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