CHAPTER 9: Similarity Searching

One of the workhorses of modern chemoinformatics is similarity searching. Its application can be seen in many methodologies, from simply identifying close analogues to interesting molecular structures, to more in-depth analyses, such as investigating massive virtual libraries. Due to it being such an integral and conceptually natural approach, much work has been conducted into both improving similarity search in different contexts and also optimising efficiency to permit the vast analyses necessary in the databases of today. This chapter will cover some of the history of similarity searching and its application to challenges such as virtual screening.