The method of the present invention transforms descriptor vectors that characterize molecular complexes partitioned into groups into a space that discriminates between those groups in a well defined optimal sense. First data is generated that represents a differences between the groups of descriptor vectors. Second data is generated representing variation within the groups of descriptor vectors. A set of component vectors is then identified that maximizes an F distributed criterion function that measures differences of desciptor vectors between groups relative to varations of descriptor vectors within groups. A statistic is generated for subsets of the component vectors. For each particular subset of component vectors, a probability value for the statistic associated with the particular subset is calculated. The subset with the minimum probability value is selected. Finally, one or more of the descriptor vectors for the molecular vs complexes are mapped to a space corresponding to the selected subset of component vectors.