Tools for Grouping Chemicals and Forming Categories
The purpose of this chapter is to provide an overview of the tools that are available to aid the grouping of chemicals into categories. The chapter describes not only bespoke tools (such as the OECD QSAR Toolbox and HESS) specifically designed for this purpose, but also includes more general tools that can be used to identify similar compounds (such as the Toxmatch software). These tools are discussed in the context of how they can be applied, that is for grouping chemicals based on common molecular initiating events or on structural similarities. Use of software to develop userdesigned flexible workflows (such as the KNIME software) is also discussed.