Build a QSAR

build a qsar
Build a Predictive QSAR Model
and Validate it

Build, validate and examine QSAR models with the ToxCreate application.
Download the Recording of the Online Tutorial held 16 June 2011

Description of Activity:
Based on provided datasets build and examine a QSAR model. You can also try your own dataset. Requirements: Browser with Java script activated, Java installed, Internet connection.

Instructions:

1. Create

Open your browser and go to http://www.toxcreate.org/. You are logged in by default as “guest”, but it is also possible to use your own OpenTox account. Follow the instructions on the webpage. Click on bold and purple topics to get further information.

Upload training data in Excel or CSV format. You can use the sample data provided (a small hamster carcinogenicity dataset) as Excel or CSV file. If you want to use your own data follow the “instructions for creating training datasets” at http://www.toxcreate.org/help/.

After entering the file for the training data set, click on “Create Model”. It will take a while until the dataset has been uploaded.

   

2. Inspect

On this page you get a brief summary of all models with validation results.

Find your model by name (the name of the model corresponds to the column name given to the training data) and click on bold and purple links to get/download detailed information (e.g. the feature dataset as XML or a detailed validation report).

   

3. Predict

Draw a compound or enter a Smiles string. Selecte one or more prediction models and click on “Predict”.

   

When presented with the prediction results, you can click on any bold and purple words to get further information or to get back to do a new prediction.

   

Click on "Details" for prediction details (neighbors, significant fragments, etc.).

 

Please fill out the Evaluation Form.