MUG '01 -- 6-9 March 2001


GA-based Druglike Database
Evolving virtual libraries with reaction transforms

Jeremy Yang
Daylight Chemical Information Systems Inc.


GADD is a computer program which enumerates virtual libraries with a GA-like approach using the Daylight Reaction Toolkit and reaction transforms. Molecules are built from fragments defined by input SMILES, and tested for fitness (druglike character) according to several criteria. Library design is achieved through selection of the input fragments, adjusting the fitness criteria, and specifying execution parameters, such as maximum library size.


Daylight Chemical Information Systems, Inc.