ARChem: Automating Retrosynthetic Chemistry

Latest ARChem release

Apr 8 2011

A new milestone has been reached with ARChem, it has major improvements in chemistry, user interface, features and data content.

Chemistry

The heart of ARChem is the reaction rule-set. A knowledge-base of synthetic rules derived from literature precedents. Significant improvements and refinements have been made to this part of the system, advancing the coverage and accuracy of many reaction types, most notably: ring formations and halogen-, carbonyl-, amine and amide-involving reactions.

User Interface

The second most significant layer of ARChem is the graphical interface. Using the graphical user interface the user can view and analyze the reaction routes that have been generated for the target molecule during the search. The new interface includes:

• A new approach to Solutions Walking which allows the users to build the best synthetic routes by examining the alternatives to each of the steps separately, and simultaneously viewing the effects of the alternatives on the rest of the route.
• A grey-scale color scheme highlights the parts of the route that have been explored by the user, and those that still require analysis.
• A much faster viewing solution with much shorter response times, a cleaner display, and a more interactive page layout improve significantly the user experience.

New Features

• Users can edit prices of starting materials, or designate any molecule as available starting material. This allows a cost-based analysis of solutions.
• Yields of reactions are editable, allowing users to assign values that are reflecting more accurately the experimental procedure for each step.
• A PDF export utility generates reports for the selected synthetic routes, including a full display of the route and starting material details.
• Structure cleanup option to improve display of molecular images along the synthetic path.

Data Content

• Updating the starting material catalogs is an ongoing process and which is carried our routinely as well we toward every new release. In this release in particular we have updated the AlfaAesar set. The new catalog features over 4,000 new products, many of which are novel fine organics, including over 800 new boronic acids and esters. Many of the new products are unique and exclusive to AlfaAesar, and are now available in SimBioSys' ARChem system.
• The reaction library ChemInform RX (CIRX) was also updated to the latest 2010 year-end version, which means that over 70,000 new reactions were added.

To see more details on this release, please login to the system and check out the release notes under the "Version Info" menu item.