GAFLEX: A Hybrid GA Engine for Mapping the Con guration Hyper-Space of Organic Compounds in Solution

Biological activity of drugs and other organic compounds is determined by their solubilities in water or any other solvent or solution. Several methodologies to compute the solubilities of organic compounds have been devised, however most of them are bound to aqueous solutions, and many times the methodology works for a limited number of compounds. Furthermore, those methodologies state very little or nothing on the structure that the compound adopts in solution, and to the date comparisons of the structural characteristics of a molecule in solution as referred to those in the gas phase have been rarely reported. In the present work we present a new and general approach for the prediction of the most stable three dimensional structure of an organic compound in water which may be extended to any polar or apolar solvent. From this structure (in fact, several structures), thermodynamical properties of the organic molecules as well as solubilities and bio-activities in solution can be derived.