TLDR:enumeration

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.