Boston De Novo Design
Regine Bohacek, PhD
 
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Molecular Generation using Heterocycle libraries

The AlleGrow heterocycle module can be used to discover cyclic structures that form exquisite interactions with binding site atoms.

Each ring in the heterocycle library selected will be added to the root atom and evaluated.

All possible points of attachment of each ring are tested.

Ensembles of different conformations of each ring are generated.

User-selected substituents can be used to decorate to the ring.

AlleGrow can also explore binding sites by using a random procedure.

Heterocycle libraries

AlleGrow has extensive libraries of cyclic fragments. All of the structures come from actual compounds.

Size Number of Unique Structures Number of Conformers
moncycles 1,555 3,280
bicycles 4,422 10,876
tricycles 4,126 11,233
tetracycles 2,434 5,914
penta and greater   4,812
Total 12,537 36,115

Users can also build their own heterocycle libraries.

Ring Substituents

Common ring substituents including:

-OH, -OC, -NH2, -COOH, amide, sulfonamide can be selected and will be added to rings generated by the Heterocycle AlleGrow module.