A novel multiobjective evolutionary algorithm (MOEA) for de novo design was developed
and applied to the discovery of new adenosine receptor antagonists. This method consists of
several iterative cycles of structure generation, evaluation, and selection. We applied an
evolutionary algorithm (the so-called Molecule Commander) to generate candidate A1
adenosine receptor antagonists, which were evaluated against multiple criteria and
objectives consisting of high (predicted) affinity and selectivity for the receptor, together with …

A novel multi-objective evolutionary (MOE) de novo design method was developed and
applied in this chapter to the discovery of new antagonists for the A1 adenosine receptor.
This method consists of several iterative cycles of structure generation, evaluation and
selection. We applied an evolutionary algorithm (the so-called Molecule Commander) to
generate candidate A1 adenosine receptor antagonists, which were evaluated against
multiple criteria and objectives consisting of high (predicted) affinity and selectivity for the …