Pattern recognition II: Investigation of structure--activity relationships.
A simple form of pattern recognition is successfully used to classify a set of structurally diverse therapeutic agents. By using only organic structural information, the major pharmacological classes present were correctly identified and the pharmacologically unrelated compounds were separated out. One technique of factor analysis--principal component analysis--is shown to be readily adaptable in preprocessing the data. Simple graphical representation of the results enables their direct interpretation.
D002626:Chemistry, Pharmaceutical; D008433:Mathematics; D010363:Pattern Recognition, Automated; D004364:Pharmaceutical Preparations / Q000145:classification; D010600:Pharmacology; D012044:Regression Analysis; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations