This latest Nexus release from Lhasa Limited includes updates to Derek Nexus and Sarah Nexus. Below is a summary of some of the new and improved program features.
New ICH M7 Expert Review Functionality
To aid in conducting expert review under the guideline of ICH M7, Nexus 2.3 includes a new workflow allowing users to select relevant common arguments to resolve conflicts between Derek and Sarah predictions. A catalogue of over 60 standardised expert review arguments has been developed and is now presented to the user to support an overall conclusion relating to their in silico prediction for ICH M7. The arguments are filtered and presented according to their relevance to a given specific prediction. Users are also able to add their own custom expert review arguments for predictions requiring more complex resolutions. This new functionality is accessible when generating a combined Derek and Sarah prediction for a single query compound or as part of an ICH M7 Classification assessment for a group of related compounds.
Other updates include modified terminology for carcinogenicity data used within ICH M7 classification assessments and updated Vitic link options.
Derek Nexus 6.1
Derek Nexus version 6.1 has been released with new features and updated knowledge.
Derek 6.1 includes EC3 Model and prediction visualisation improvements. Within the EC3 Model, it is now possible to include compounds that fire more than one Derek skin sensitisation alert in the prediction calculation. New features have also been added to the visualisation of EC3 predictions including the option to change the x-axis parameter to be either Tanimoto Similarity, Average Molecular Mass or LogP and also the option to select either ECETOC (extreme, strong, moderate, weak, non-sensitiser) or GHS (1A, 1B, not classified) as the classification system.
Derek 2020.1 Knowledge Base contains 872 enabled alerts and validation comments have been updated for the following endpoints:
- Chromosome Damage In Vitro
- Chromosome Damage In Vivo
- Mutagenicity (In Vitro)
- Skin Sensitisation
Sarah Nexus 3.1
Sarah Nexus 3.1 has been released with an enhanced model (2020.1).The model has been built from an expanded Ames mutagenicity data training set of 11,774 compounds (5,780 positive, 5,994 negative) sourced from data contained in the Vitic database and donated by Lhasa Limited members.
Information on the most sensitive strains for highlighting mutagenic potential of a given toxicophore is now provided with each positive Sarah Nexus hypothesis. This can be used to judge the adequacy of a negative compound in the context of this hypothesis.
Setaria 3.2 contains the updated Derek Knowledge Base 2020.1 and Sarah model 2020.1.
Within the Nexus ICH M7 Classification Data tab, Setaria now has the ability to import and display the selected expert review arguments, in silico overall call and the assessment status (not started, in progress or completed) for ICH M7 assessments from Nexus 2.3, as outlined above.
If there are multiple ICH M7 Classification assessments for different discovery programs, these are now listed in the drop-down with the most recent assessment first.
Setaria 3.2 also includes some security updates and HTTPS connection is now enforced.
Derek Web Service 6.1
Derek Web Service has also been updated with updated Derek Knowledge Base 2020.1.
To increase the security of Derek Web Service, schema validation has been enabled. The schema existed in 6.0 but was not validated against.
Software users can read about the software enhancements and knowledge base updates in detail within the current Nexus Release Notes, Setaria Release Notes and Derek Web Service Release Notes.
If you are not currently benefiting from the software listed within this article and you would like some more information, please contact the Lhasa Sales Team here.