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.