ARChem 2009.1 is released
2009 has been a year of major progress for ARChem, and the system has hit a number of significant milestones that secured its leading position in the field. We wanted to share a few of our achievements, and to extend our gratitude to many users whose comments have made an impact on the system.
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Chemistry – Several changes to chemical perception algorithms have been implemented. They improve the way target molecules are being addressed, and the way reaction rules are being extracted and clustered from reaction databases. Those improvements have made a small set of manually coded reaction rules obsolete, and have enhanced the system’s capability to deal with some of the challenging aspects of organic synthesis such as chemical interference, stereochemistry and regioselectivity.
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Data – As a knowledge-based system, ARChem is highly dependent on the quality and quantity of reactions data encapsulated in commercial databases. We are therefore grateful and proud to have further tightened our relationships with two leaders of the chemical information publishing industry: Elsevier and Symyx. Both CrossFire Beilstein, and Cheminform databases have been fully integrated into the system. Covering a vast spectrum of chemical reactions and offering valuable supporting information through the system.
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Breaking up starting materials – The search down a branch of the retrosynthetic tree stops whenever a starting material from the educts database is found. Sometimes it is desirable to break such compounds to even simpler precursors, since they are expensive to purchase, not in stock, etc. The user can now exclude starting materials matching the target molecules, and find synthetic routes to those compounds.
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Viewing solutions – The ability to browse through the manifold of generated solutions has been dramatically improved by a synoptic view of reaction steps. The user can see a “preview” of the various solutions by inspecting the list of the next proposed precursors, and jump directly to the associated solutions.
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System design – ARChem is now a more complete system which can be used not only as a local installation, but also as an online service. A queueing system, security features, accelerated search times and many other features have upgraded the system performance, accessibility and usability.
Below is an example for a synthetic route found by ARChem for Maraviroc – an HIV drug that was developed in Pfizer’s labs in Sandwich, UK, and got FDA approval in 2007. ARChem’s solution includes 9 reactions, with 6 steps in the two longest paths. In this case, the retrosynthetic analysis leads all the way back to commercially available starting materials, shown with their corresponding providers and catalog numbers. ARChem supplies a lot more information to complete the experimental details of the synthetic scheme, such as, reaction conditions, bibliographic references, and additional starting materials providers and catalog numbers.
The above suggested synthetic route has been generated completely automatically with no user intervention. It is a strong demonstration of the huge potential of this concept, and of the accomplishments so far. We look forward to 2010 with plenty of items in the ARChem pipeline, and we are particularly eager to continue the dialogue with our industrial and academic users – a scientific exchange that guarantees that the development process maintains continuous, rigorous and coherent progress.
posted by Orr Ravitz