How to Use

In this section you can find didactic material about pratical use of software for getting QSAR predictions.

VEGA Platform How to Use 

This section briefly presents the available information at VEGA platform. At this link you can start the video presentation with more details available. 

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This is the first tab of VEGA platform. From here you can choose your Endpoint(s) by selecting:

  • One property of interest
  • More than one properties
  • A group of properties
  • All supported properties
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This is the second tab. From here you can download VegaNIC, a standalone version that allows you to run VEGA models on your local machine.

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This is the third tab. From here, you can access the guidelines for each model intergrated in VEGA software.

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This is the fourth and last tab. Here, you will find available software for building your own models.

This section describes how to use VEGA platform. For every step, it is provided a brief explanation about the supported functionalities. For further information, there are video tutorials available for all the steps. 

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Step 1 - Insert molecules



From this step, you can introduce one or more chemicals in different ways:

  • By directly typing the SMILES in the "Load" text field
  • By searching and importing using molecule name, CAS number or SMILES format
  • By importing datasets of molecules in sdf or smi (multiple SMILES file) format
  • By drawing the structure

For a detailed video tutorial click here

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Step 2 - Summary



This tab summarizes the results for the chemicals inserted in Step 1



For a detailed video tutorial click here

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Step 3 - Prediction



This section displays more details about the predictions obtained from each model selected



For a detailed video tutorial click here

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Step 4 - Applicability Domain Check



This section displays more details about the predictions obtained from each model selected



For a detailed video tutorial click here

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Step 5 - Reasoning



Here you can analyse the role of the main chemical descriptor.



For a detailed video tutorial click here

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Step 6 - Export



From this last step, you can export your results in PDF or CSV format.



For a detailed video tutorial click here

  

CAESAR How to Use 

At this link you can start the video presentation and learn how to navigate between step 1 and step 4 of the CAESAR software (version 2). Downloadable here.

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This is the Step 1 Tab. From here, it is possible to enter molecules in four different ways:

  • By an external file
  • By writing smiles
  • By writing names
  • By drawing structures
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This is the Step 2 Tab. From here, it is possible to visualize the results of the calculation done. The predicted value of the software is combined with the result of the applicability domain in the Assessment field.

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This is the Step 3 tab. Here it is possible to visualize more in details the Applicability Domain issue

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This is the Step 4 tab. Here it is possible to save results obtained to file.