Chemoinformatics—an introduction for computer scientists

Abstract

Chemoinformatics is an interface science aimed primarily at discovering novel chemical entities that will ultimately result in the development of novel treatments for unmet medical needs, although these same methods are also applied in other fields that ultimately design new molecules. The field combines expertise from, among others, chemistry, biology, physics, biochemistry, statistics, mathematics, and computer science. In this general review of chemoinformatics the emphasis is placed on describing the general methods that are routinely applied in molecular discovery and in a context that provides for an easily accessible article for computer scientists as well as scientists from other numerate disciplines.