Interim evidence sheet and final report on structural alerts

Report Structural Alerts

Exam

Chemical identifiers – advantages/disadvantages of the different types
Finding and curating chemical information, property and activity data; data sources and reliability
Characterising chemicals: chemical and biological descriptors and tools / resources for obtaining or predicting values. Hydrophobic, steric, electronic and topological descriptors.
Similarity metrics, fingerprints and finding data for “similar” chemicals (including similarity of metabolic profile and metabolite prediction).
Relationships between structure and activity (SAR); rules-of-thumb, structural alerts (development and use).
Read-across: analogue selection using various similarity metrics; performing, justifying and reporting read-across predictions.
Key computational tools and resources associated with the above topics.

Computational Methods in Toxicology I: Data and Modelling - 7117PHASCI

Computational Methods in Toxicology I: Data and Modelling

Develop/interpret elementary structure-activity relationship models (e.g. rules-of-thumb and structural alerts)

Select appropriate identifiers to ensure the accuracy of chemical structures and discuss key factors in chemical dataset curation.

Demonstrate proficiency in the use of a range of computational tools to generate chemical descriptors, assess similarity and rationally group chemicals for the purposes of read-across.

Characterise chemicals using appropriate descriptors (physico-chemical properties, fingerprints, metabolic potential) and know how to interpret relevant descriptors