Multi-view spectral clustering and its chemical application

Abstract

Clustering is an unsupervised method that allows researchers to group objects and gather information about their relationships. In chemoinformatics, clustering enables hypotheses to be drawn about a compound's biological, chemical and physical property in comparison to another. We introduce a novel improved spectral clustering algorithm, proposed for chemical compound clustering, using multiple data sources. Tensor-based spectral methods, used in this paper, provide chemically appropriate and statistically significant results when attempting to cluster compounds from both the GSK-Chembl Malaria data set and the Zinc database. Spectral clustering algorithms based on the tensor method give robust results on the mid-size compound sets used here. The goal of this paper is to present the clustering of chemical compounds, using a tensor-based multi-view method which proves of value to the medicinal chemistry community. Our findings show compounds of extremely different chemotypes clustering together, this is a hint to the chemogenomics nature of our method.