Development of a spectral clustering method for the analysis of molecular data sets.

A spectral clustering method is presented and applied to two-dimensional molecular structures, where it has been found particularly useful in the analysis of screening data. The method provides a means to quantify (1) the degree of intermolecular similarity within a cluster and (2) the contribution that the features of a molecule make to a cluster. In an application of the spectral clustering method to an example data set of 125 COX-2 inhibitors, these two criteria were used to place the molecules into clusters of chemically related two-dimensional structures.