Boston De Novo Design
Regine Bohacek, PhD
 
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AlleGrow Modeling Software
How AlleGrow works
Growing using Monte Carlo
Growing heterocycles
Growing side chains
Optimization and ranking
FLO +
lzm graphical interface
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About AlleGrow

AlleGrow is a de novo design computer program.

It is a second generation program based loosely on GrowMol (Bohacek and McMartin, JACS)

The goal of AlleGrow is to provide new design ideas by generating large numbers of diverse molecules complementary to the geometry and chemistry of three dimensional receptors or binding sites.

AlleGrow can "grow" molecules in two distinct ways:

The newly grown atoms are evaluated according to their interactions with binding site atoms.

After generation, the fit to the binding site can be optimized by energy minimization and ranked by predicted binding affinity.

The ranked structures can then be visually inspected and readily modified using "lzm," the interface of the FLO+ molecular modeling software.