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ARChem - Automating Retrosynthetic Chemistry

ARChem - Route Designer is an expert system aimed at helping chemists design viable synthetic routes for their target molecules. The knowledge of the expert system is automatically derived from reaction databases. The system also relies on databases of readily available starting materials for not breaking up the parts that have already been made.

Features

Obtaining Login Credentials

Users should first obtain login ID's by sending an e-mail

To: archem@simbiosys.com

Subject: register me for ARChem (via CDS)

email body should contain:

Name (First + Family name):
Email:
Phone:
Institution:
Service provided via: Chemical Database Service, UK

Using ARChem

Log on to the ARChem site at:   https://archemdemo.simbiosys.com/ARChem

Enter your Username
and password
     

The panel on the left contains submenus which are collapsible.

 

 

  • Quick links show status and
    offer access to the last 3 searches.
  •  

     

  • Preferences allow you to customise
    features such as reaction details ———>  
    show/hide functionality and
    change your personal details such as
    password, email or phone number.
  •  

  • Miscellaneous provides links to help
    and allows feedback.

Setting-up a Search

The main part of the screen allows you to:
  • Choose which starting material        
    catalogues
    should be used
  • Set price filters (optional)

    • Choose the reaction database
    • Set the minimum number of examples
      that are required to activate a rule.

    • Choose the search's Synthetic depth
    • If you suspect the target may be a starting material,
      but you still want to synthesize it.

      • Assign a Nickname
      • Decide whether you would like to get an
        email notification when the search is done.
      Click the Search button to continue.

      See Targeting and Protecting Bonds
      for 'Set Bond Breaking Restrictions'

       

       

       

          The confirmation page lists
          the search parameters, and the
          number of rules and starting
          materials that will be used.

       

       

       

       

       

      Click Yes to start the search.

      The search may take awhile but you can continue to use the system.

      Click on View Searches to see information about viewing the results of your search.

      A User Guide, which also contains background information, is available by clicking this link.