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:

• By randomly combining atoms or small fragments
• By using pre-constructed libraries of side chains or hetero and carbocycles.

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.