BATCH ANALYSES

Batch analyses allow you to set up automatic retrosynthesis analyses for multiple target molecules with the same set of parameters and let them run in a low priority queue. 

Batch Setup

Start a new batch of automatic retrosynthesis analyses by clicking ‘New Analysis’ on the SYNTHIA™ homepage, then select ‘Automatic Retrosynthesis for Batch Processing’ in the ‘Analysis Type’ tab.

By default, your new batch is named ‘Batch 1’. You can change the name by clicking on the ‘Edit’ icon next to the batch name.

Add your target molecules to the batch in the ‘Target selection’ tab. This can be done either by uploading mol files or adding molecules one by one in the molecule editor.

Upload Mol Files

• Click ‘Upload File’ 
• Select your file and click ‘Open’
• Alternatively, move your file directly into the ‘Upload File’ window 
• The structures in the file are then loaded into SYNTHIA™

Add Target Molecules Manually

• Open the molecule editor by clicking ‘Draw’
• Draw your target molecules in the editor, and click ‘Add to Batch’
• Draw more structures if needed
•  Click on any SMILES string to see its structure in the editor
• When you are done, click ‘Save and Close’ to return to the target selection window

You can continue to add molecules to the existing list by uploading additional files or drawing extra target molecules until the maximum number of molecules allowed per batch is reached.

The target molecules are displayed in a grid in the middle pane.

Each molecule can be copied, edited, or deleted by clicking on the corresponding icon on its card.

Select a ‘Saved Configuration’ or click on the ‘Analysis Configuration’ icon and select your search parameters the same way you select them for a single automatic retrosynthesis analysis. There is one difference in ‘Analysis complexity’, for which there are only two available options, ‘Quick analysis’ or ‘Standard analysis’. See "Customize Analysis Settings" to see how to set up the various analysis parameters.

Once the analysis parameters are selected, they apply to all the target molecules in the batch. Click ‘Start Analysis’ to start the search and return to the dashboard.

Smart Queueing

Batch analyses are added to a low priority queue. They are picked up only when enough server resources are free, and just a few at a time. This frees up server resources for an incoming single analysis.

When running in parallel, single analyses will be allocated more server resources, and they will be completed faster.

You can follow the status of your batch analyses on the dashboard. Click the ‘Home’ icon to return to the dashboard. Select your batch name in the ‘Tags’ section of the left panel to see how many analyses are completed, running, or still in the queue.

Results

Click on any running or completed analysis card to see the resulting pathways. The results can be sorted or filtered in the same way as for the single automatic retrosynthesis analyses.

See the chapters below for more details.

View Analysis Results

Analyze and Filter Analysis Results