Boston De Novo Design
Regine Bohacek, PhD
 
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Side chain libraries (under development)

The AlleGrow side-chain module can be used to quickly identify side chains that form good interactions with binding site atoms.

AlleGrow side chain libraries

•  common side chains

•  typical medicinal chemistry side chains

•  synthetic reaction specific side chains

Each side chain from the selected library is "grown" from the root atom and evaluated.

Low energy conformations of each side chain are generated.

AlleGrow can also explore binding sites using heterocycle libraries or a random procedure.