Metric and multidimensional scaling: Efficient tools for clustering molecular conformations

The application of metric and multidimensional scaling to conformer ensembl es was demonstrated in this work. An automated process was devised to clust er and assign group memberships and cluster representatives. The method all ows rapid clustering, leading to intuitive results that can be visually ins pected. Multidimensional scaling was found to be superior to metric scaling for clustering conformers. The performance of different hierarchical clust ering algorithms was compared using multidimensional plots, and the group a verage method was found to perform best.