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Table 1 Overall Use Case process template for predicting an endpoint for a chemical structure

From: Collaborative development of predictive toxicology applications

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.