Boston De Novo Design
Regine Bohacek, PhD
 
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AlleGrow Modeling Software
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Random generation

AlleGrow generates molecules an atom or small fragment at a time.

Because the number of possible molecules that can be generated by AlleGrow is exceedingly large, a Monte Carlo process is used to rapidly explore the molecular space inside a receptor binding site.

At each growth step, the building block to be added is randomly selected from the AlleGrow library of building blocks.

Next AlleGrow uses a random process to select the atom of the existing chain to which the new building block will be added.

AlleGrow can also explore binding sites by generating new molecules using pre-constructed libraries of heterocycles or side chains.