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2023-03-15T20:21:05Z

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This service (enumeration) enumerates libraries based on reactions defined in the chemistry commons.
(commons.docking.org).

To use this tool,
* select the reaction you wish to enumerate.
* give the reaction a name (Bespoke_Library_ID). We suggest something simple and memorable like your last name and a number, e.g. irwin1, irwin2, but it could also be something, ideally short, about the reaction, e.g. thp1, thp2 for tetrahydropyrine-generating reactions, for example.
* BB library. What set of commercially available building blocks do you want to use for the reaction. During development, this is limited to in-stock, immediate shipment, modest priced compounds. In the near future, this will be expanded to include

** a. Enamine BB 300K
** b. Enamine MADE M-O-D BB 210M
** c. Worldwide stock, immediate delivery (BB50).
** d. Worldwide stock, could be expensive and or slow. (BB50+40+30)
** e. Worldwide commercially available. Might be very expensive BB-all.

Then there are three criteria for limiting the properties of molecules to generate. These are
* maximum HAC. Default 17. We recommend staying under 30 for most projects.
* maximum calculated LogP. Default 3.5 for solubility. We recommend not changing this.
* maximum rotatable bonds. Default 5. Values up to 7 or so are sensible, and we can see the case for going even higher, but don't say we didn't warn you.

* click GO!

The job will run. You will receive an email when it is complete. It is possible to do a very very big library enumeration. We are working to define the limits available to allow you to use this service safely and reliably.

[[Category:TLDR]]

TLDR:enumeration - Revision history

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