Enumeration is Easy
Chemistry can be entered the same way it is drawn in a paper notebook. No need to learn a new drawing tool or to "trick" the software into handling complex transformations.
Enumeration is Reaction-based
Products are enumerated according to the chemical mechanism of the reaction drawing. Automatic mapping makes this process effortless and fast - but for those tricky reactions that just don't want to be managed, we have implemented the option to manually map the reaction.
Leveraging and expanding upon Daylight technology, ARK™ correctly handles complex and convoluted reaction sequences. There is no limitation to the chemistry that can be entered in the database. ARK™ is the only enumeration technology to correctly handle:
- Formation of Stereoisomers and Regioisomers
- Tracking of Stereochemical Information
- Generic Stereochemistry
- Unbalanced Reactions Including Generic Leaving Groups
- Atom Lists
- Multiple Reaction Sites in Building Blocks or Generic Representations
- Synthesis of Product Mixtures
- Multi-component Reactions
- Cyclizations
- Salt Forms of Reactants and Products
Even simultaneous reactions like the deprotection of multiple protection groups are supported. If the enumeration fails for all or part of the building blocks the user will receive a detailed error report that makes corrections straightforward.
Enumeration is Fast
ARK enumerates libraries at a speed of 10,000 compounds per minute. The web server is doing all the work so that during this time the user's desktop computer will be free to work on other projects. When the enumeration tool is used together with Eidogen-Sertanty's proprietary target specific eScreen, potency and selectivity will automatically be predicted for each molecule and the results will be delivered back to the chemist within minutes - an immense help in prioritizing libraries and optimizing lead compounds. The client has the choice to use either Eidogen-Sertanty's proprietary eScreen; or we can implement their preferred predictive models.
Technology Access
The enumerator is available either as an integral part of the ARK™ platform or as a stand alone module (web-based with archiving capabilities or as a command-line application).
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