The steps you need to follow for docking TIMES with Toolbox are described below. Example is given with TIMES SS model.


1. TIMES v.2.27.19 is docked to Toolbox v.3.4 (Please, make sure you have installed the latest versions of both programs);

2. Start the QSAR Toolbox v.3.4 and load a chemical from the Input section;

3. Go to Data Gap Filling section and choose (Q)SAR models as a Gap Filling method;

4. Go to Sensitisation layer of the Endpoint tree (see Fig. 1) and all available QSARs are listed (on the Fig. 1 there are additional custom QSARs so do not be surprised if you have less models available);


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Fig. 1. Choosing QSAR model

 

 

5. Choose the relevant model (in this case - TIMES: Skin sensitization with autoxidation), right click on it and use the option Focus endpoint position (Fig. 2). The system automatically “send” you on the right endpoint tree row and the chosen QSAR goes above (Fig. 3);


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Fig.2. How to focus endpoint position



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Fig. 3. Focus on endpoint tree



 

6. Select the model, right click on it and choose Predict -> Predict Current chemical (Fig. 4);


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Fig. 4. How to predict the target chemical with QSAR model

 



7. Toolbox is automatically docked to TIMES during the prediction procedure (it is written – Fig. 5);


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Fig.5. TIMES called by QSAR Toolbox



 

8. Now, in this newly started TIMES you are allowed to make Flexible search with profilers from Toolbox (the yellow icon appears) (Fig.6).


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Fig. 6. Flexible search related to Toolbox profilers