APPLICATION OF GENETIC ALGORITHMS IN THE FIELD OF CONSTITUTIONAL SIMILARITY

Constitutional similarity is defined in terms of the minimum chemical distance (MCD) between isomeric ensembles of molecules (EM). Genetic algorithms are introduced as a new method for the calculation of MCD. These algorithms mimic the process of natural evolution within an artificial population of genome vectors. It is shown how the application of the concept of constitutional similarity can substantially increase the efficiency of reaction generation in the field of reaction mechanism elucidation with the program RAIN.