Among the key enhancements introduced in the 4.7 version are the following main highlights:
New and updated databases and inventories: A new database, the EASIS database, was introduced, which provides data on hundreds of chemicals related to endocrine activity. Additionally, existing databases and inventories have been refreshed with more records and data points to improve their usability.
Profiler enhancements: Profilers play an essential role in categorizing chemicals, and in this release, updates to 21 existing profilers were implemented. Notably, the Toxic hazard classification by Cramer profiler has received significant improvements.
Metabolic simulator refinements: Refinements were made to several metabolic simulators, including the in vivo Rat metabolism and Rat liver S9 metabolism simulators.
Expanded category definition features: New features have been added to the Category Definition section, enabling users to define categories and further refine the collected analogues through subcategorization based on user-defined fragment and parametric criteria.
Plug-in updates: Updates have been applied to the plug-ins available in the Toolbox repository, including the QSAR applications KATE and VEGA as well as the ECHA PBT profiler.
Enhanced reporting functions: The reporting features have been improved with updates to the QSAR prediction report and justification document, aligning them more closely with the OECD QAF guidance. New options were added to include all analogues and to remove empty sections in prediction reports, aiming for more streamlined and focused documentation.
To learn more or to connect with our QSAR user team, please contact:
Ehab Mustafa
ehmu@dhigroup.com
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