Batch Analyses

To start a Batch analysis, select ‘Automatic’ in the Retrosynthesis menu.

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

You can select a Saved Configuration that matches your molecules and your needs. Saved Configurations are sets of saved analysis settings that have been optimized for distinct purposes.

• Click on the ‘Saved Configurations’ drop-down menu,
• Select desired configuration from the list according to the results you would like to find.

General
Returns balanced pathways that favor less expensive starting materials.
Use for: finding diverse and efficient pathways for most small and mid-sized molecules, a good place to start.

Diverse Pathways
Returns diverse pathways with no repeating disconnection schemes.
Use for: Idea generation.

Complex Molecules
Tailored for complex molecules (> 500 MW, >2 stereocenters).  This is a longer analysis that includes additional algorithms that allow SYNTHIA to strategize over multiple steps. It also allows more expensive starting materials and relaxes selectivity and protection requirements.
Use for: natural products, large molecules, molecules with multiple chiral centers, and other complex molecules.

Common Chemistry
Promotes pathways with chemistry that is commonly used and reliable. Allows more expensive starting materials.
Use for: finding short syntheses with tried-and-true chemistry.

Quick Analysis
Short analysis designed to return diverse pathways. 
Use for: quickly assessing chemistry for small and mid-sized molecules.
Note: This configuration may not return any results when used with complex molecules.

Exclude Published Reactions
Similar to General but uses only predictive rules to design pathways. 
Use for: idea generation and finding unique reactions. 

Promote Published Reactions
Finds pathways using published reactions, including enzymatic reactions, and promotes robust chemistry. 
Use for: finding reliable chemistry.

Low-cost Starting Materials
Finds pathways starting from inexpensive starting materials, while promoting diversity in the results.
Use for: finding cost-conscious pathways.
Note: SYNTHIA™ does not take into account the price of reagents and solvents.

Build Heterocycles
Finds pathways that build heterocycles from scratch, even when heterocyclic building blocks are published or commercially available.
Use for: checking how to build heterocycles.
Note: This configuration works best for unsaturated rings or fused rings that contain at least one nitrogen, oxygen, or sulfur atom. 

Show Protecting Groups  
Finds pathways that include explicit protection and deprotection steps or and find protected starting materials to the pathways.
Use for: finding pathways explicitly including protection and deprotection steps in the synthesis.

Synple Chem Discovery   
Finds pathways that can be automated using Synple Chem Automated Synthesizer by using reactions that are compatible with the Synple Chem capsule chemistry. For more information on using SYNTHIA and Synple Chem see our Application Note.
>> Application Note (Part 1)
>> Application Note (Part 2)
Use: in conjunction with the Synple Chem automated synthesizer.

Once a Saved Configuration is selected, it applies to all the target molecules in the batch. Click ‘Start’ to start the search and return to the dashboard.

Note: See “Customize Analysis Settings” to learn how to customize, save, and favor your own analysis configurations.

>> Customize Analyses >> Automatic Retrosynthetic Analyses