BIOVIA discovery studio (TOPKAT®) extensible
The BIOVIA discovery studio (TOPKAT®) (formerly Accelrys) is a Quantitative Structure Activity Relationship (QSAR) modeling system.
It uses knowledge of a chemical’s molecular structure to calculate physicochemical properties and predict human toxicity and ecotoxicity endpoints; for example, biodegradability and carcinogenicity.
Modeling makes it possible to identify and filter out potentially toxic candidate compounds at early stages in the development process. It can also be used to support the results of tests that haven’t met good laboratory practice (GLP) requirements.