Profilers

QSAR Toolbox v.4.3 contains 73 profiling schemes that could be used as criteria for searching analogues or for screening purposes.

 

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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 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.

Resources 3 Profilers - Profilers