Table 1.

Overall Use Case process template for predicting an endpoint for a chemical structure

Activity Name:	Overall Use Case - Given a chemical structure, predict endpoints.
Trigger Event:	User needs toxicity prediction for one compound and initiates service request.
Knowledge Needed (Source):	Assume user has at least basic toxicity and chemistry knowledge but is not an expert QSAR user.
Input Information needed (Source):	2D Chemical Structure, toxicity endpoint(s).
Resources needed (including services):	Computer interface for user entry of structure, selection of endpoints and return of results. OpenTox Data Resources, Prediction Model Building and Report Generation.
Exception Events:	Incorrect chemical structure. Endpoint unavailable. Unable to predict endpoint.
Knowledge Delivered (destination):	In case of exception events direct user to further consulting and advice services.
Output Information delivered (destination):	Report on endpoint predictions.
Subsequent events triggered: (relation with next activity)	Suggestion of further Use Cases when applicable.
Services Involved (role)	OpenTox API, Data Resources, Prediction Model Building, Validation and Report Generation.