title: Structure-activity maps for visualizing the graph variables arising in drug design.
abstract: Structure-activity problems are characterized by the topological and topographical character of the structural information determining the activity. Traditional statistical methodology requires that this predictive information be mapped to a vector space. To circumvent this vexing conversion of structural information to vector form, the edge-deletion metric is defined on the space of chemical graphs that defines the topology of the molecules. This paper proposes structure-activity maps and transformation-effect maps for directly visualizing the structure-activity relationships. The maps are illustrated using the hypotensive activities of clonidine analogs and the sweet taste of Perillartine analogs.
authors.affiliation: Computational Chemistry, Upjohn Laboratories, Kalamazoo, Michigan 49001.
authors.forename: M
authors.initials: M
authors.lastname: Johnson
mesh_terms: D003000:Clonidine / Q000031:analogs & derivatives / Q000494:pharmacology; D053138:Cyclohexenes; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D039821:Monoterpenes; D010091:Oximes / Q000494:pharmacology; D013329:Structure-Activity Relationship; D013549:Sweetening Agents / Q000494:pharmacology
chemical_list: D053138:Cyclohexenes; D039821:Monoterpenes; D010091:Oximes; D013549:Sweetening Agents; C024527:perillartine; D003000:Clonidine