EuroMUG '99 -- 28-29 October 1999


Evolving virtual libraries with reaction transforms

Jeremy Yang
Daylight Chemical Information Systems Inc.


GoForth is a contrib (open source) program which demonstrates the evolution of virtual libraries in a GA-like fashion using the Daylight Reaction Toolkit and reaction transforms. By encoding a set of transforms as SMIRKS and specifying the initial compounds, fitness constraints, and execution parameters, the initial conditions and thus the library itself can be rigorously -- if operationally -- defined. The example shown can be easily extended by modifying the SMIRKS set and initial SMILES.


Daylight Chemical Information Systems, Inc.