Focused Library - Core InputΒΆ
This Floe provides a facility to perform library enumeration using reagents from a reaction & reagent database to provide the Rgroup definition(s) for an Rgroup annotated library core molecule.
Library Core Input - Library Core Input invokes the Sketcher. You can select a
record from an existing dataset, or draw/paste a libray core onto the
canvas. The Rgroup sites for the enumeration must be specified as
R1-R4 (max), but any combination of Rgroups are allowed, as long as a
reagent definition is provided for the specified site(s). A numbered
Rgroup site in the Sketcher is generated by selecting an atom and using
the keyboard command r to toggle through *, R1, R2, R3, R4.
For ring closure reactions/reagents, you must specify both R1 and R2, and explicitly select identical reagent definitions for both.
Reaction & Reagent Database - a previously generated reaction & reagent databse. This provides the source of the reagent definitions and the (required) half-reactions that allow prepared reagents (sans leaving groups) to be generated.
Due the potential of huge combinatorial expansion, use small limits on the maximum reagents to verify the correct enumerated products are being produced prior to scale up.
Extra Required Parameters