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.