One of the initial goals for our first de novo program (GrowMol) was generation of all possible organic molecules that complement a specific 3D target receptor. We showed that GrowMol was able to generate large numbers of diverse molecules in the thermolysin dipeptide binding site1.However, tens of thousands of diverse computational generated molecules are not necessarily of interest to synthetic chemists.  AlleGrow now  allows the user to direct the search toward ligands with properties likely to be of interest.The user can select ligands which:1)       Form user specified interactions with binding site atoms2)      Have interactions specified by pharamacophore atoms3)      Use  synthetically guided building blocks4)      Include novel heterocyclic scaffoldsUsing knowledge based input plus random, Monte Carlo searching, AlleGrow replicated the drug discovery path of known drugs active against HIV protease, kinases and factorXA. AlleGrow also generated promising novel compounds.1)      Bohacek RS, McMartin C.  JACS, 1994 , 116, 5560-5571

AlleGrow: A de novo program that combines the powers of random searching and user knowledge

243rd National Meeting (2012)

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