QSAR Toolbox v.4.5 contains 70 profiling schemes that could be used as criteria for searching analogues or for screening purposes.
The available profilers in Toolbox are separated into six categories based on the information they provide:
- Predefined – Predefined categories are set of rules for grouping chemicals developed by recognized institutions or organizations and they could be considered as “standard” categorization schemes (e.g. US-EPA New Chemical categories);
- General mechanistic – Mechanistic categorization schemes consist of rules for identification of important general chemical characteristics based on published or expert knowledge (e.g. DNA binding by OASIS)
- Endpoint specific – Mechanistic categorization schemes consist of rules for identification of chemical characteristics associated with a specific endpoint based on published or expert knowledge (e.g. DNA alerts for AMES, CA and MNT by OASIS)
- Empiric – Empiric categorization schemes include rules used to determine the chemical elements constituting the target chemical, its chemical functionality and structural similarity (e.g. Organic functional groups)
- Toxicological – The toxicological category includes only one profiler. The profiler contains boundaries based on repeated dose toxicity test data extracted from database of Hazard Evaluation Support System (HESS).
- Custom – schemes based on the user`s knowledge. Example Prioritization Scheme (PBT) identifying the persistence, bioaccumulation and toxicity of the target chemical(s) based on their experimental and/or predicted data is included as a custom profiler.
For more information on the profiling schemes in QSAR Toolbox 4.3 see the table below.