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.