title: Application of the theory of sets to drug design. Development of a new cardiotonic drug AR-L 115 BS.
abstract: A new type of cardiotonic compounds is developed by applying a systematic drug design procedure based on the theory of sets. With the aid of clinical and pharmacological experience in the field of cardiotonic drugs and from biomolecular considerations a structural field (set) is selected which is likely to contain compounds which show the desired activity profile. By systematic exclusion of inappropriate parts of this structural field (subsets) the original set is reduced to a small structural area (residue set) the structures (elements) of which have a high potential of being new cardiotonic drugs with an activity profile superior to hitherto known compounds. In our case one of the elements, 2-[(2-methoxy-4-methylsulfinyl)phenyl]-1H-imidazo[4,5-b]pyridine (AR-L 115 BS), proved to fulfil all the requirements of the medicinal objective. The structure of AR-L 115 differs significantly from all other cardiotonic principles and therefore represents an entirely new type of positive inotropic agents.
mesh_terms: D002316:Cardiotonic Agents / Q000138:chemical synthesis*; D002626:Chemistry, Pharmaceutical; D007093:Imidazoles / Q000138:chemical synthesis*; D008433:Mathematics; D013329:Structure-Activity Relationship
chemical_list: D002316:Cardiotonic Agents; D007093:Imidazoles; C029758:sulmazole