Selection of descriptors according to discrimination and redundancy. Application to chemical structure searching.
Descriptors, for our purposes, will be fragment screens in a chemical search system. Given a file of compounds, the discrimination of a set of descriptors can be defined in terms of their incidence and mutual incidence in the file. A theory is developed which provides both a heuristic for selecting descriptors and a method for evaluating their marginal discrimination. These ideas have been used to generate an efficient screen code for a large file of chemical structures.
D055598:Chemical Phenomena; D002621:Chemistry; D004192:Discrimination, Psychological; D007256:Information Systems; D008433:Mathematics; D013358:Subject Headings