title: Computer-aided studies of the structure-activity relationships between the structure of some steroids and their antiinflammatory activity.
abstract: The relationship between variation in structure and variation in antiinflammatory activity was investigated for 125 steroids whose antiinflammatory activity had previously been determined by using the McKenzie-Stoughton human vasoconstrictor assay. Eighty-eight of the compounds were used in the training stages of analysis. A two-class problem was developed by classifying the compounds as low-to-no potency (37 compounds) or potent-to-very potent (51 compounds) on the basis of their activity relative to that of hydrocortisone butyrate. Thirty-eight different structural variations occurred at six different sites on the steroid nucleus. These variations were coded by a total of 10 descriptors--three indicator descriptors and seven descriptors that coded for the lipophilicity of the substituents at specific sites of variation. Linear discriminant analysis, principal components plots, K nearest neighbor analysis, and statistical measurements of class separation all confirmed that the more potent compounds existed in a region of the data space different from the less potent compounds. This structure-activity relationship was applied to the prediction of the activities of 37 compounds that were not used in the preliminary analysis with good results.
mesh_terms: D000893:Anti-Inflammatory Agents / Q000494:pharmacology*; D006801:Humans; D009716:Numerical Analysis, Computer-Assisted; D013256:Steroids; D013329:Structure-Activity Relationship; D014661:Vasoconstriction / Q000187:drug effects
chemical_list: D000893:Anti-Inflammatory Agents; D013256:Steroids