A COMBINATORIAL APPROACH FOR GENERATING CANDIDATE MOLECULES WITH DESIRED PROPERTIES BASED ON GROUP-CONTRIBUTION

The problem of designing molecules or compounds with desired propertie s is complex primarily because it is combinatorial. A novel approach i s proposed here by resorting to a combinatorial analysis of the proble m. It is supposed that the set of functional groups is available and t hat the intervals of values of the desired properties of the molecule or compound to be designed are known. The desired properties constitut e constraints on the integer variables assigned to the functional grou ps. The feasible region defined by such constraints is determined by a n algorithm involving a branching strategy. This algorithm generates t hose collections of the functional groups that can constitute structur ally feasible molecules or compounds satisfying the constraints on the given properties. The efficacy of the approach has been demonstrated with several examples. (C) 1998 Elsevier Science Ltd. All rights reser ved.