2 Applications of Chemoinformatics in Drug Discovery
Valerie J. Gillet
Information School, University of Sheffield, Regent Court, 211 Portobello, Sheffield, S1 4DP, UK
2.1 Significance and Background
The term chemoinformatics first appeared in the literature 20 years ago following the introduction of automation techniques within the pharmaceutical industry for the synthesis and testing of compounds in drug discovery. The use of combinatorial chemistry and high throughput screening techniques resulted in a vast increase in the volumes of structural and biological data available to guide decision making in drug discovery and led to the following definition of chemoinformatics:
The mixing of information resources to transform data into information, and information into knowledge, for the intended purpose of making better decisions faster in the arena of drug lead identification and optimisation [1].
Chemoinformatics is now recognised as a discipline, albeit one that falls at the intersection of other disciplines such as chemistry and computer science. It is also a discipline with fuzzy boundaries; for example, the distinction between computational chemistry and chemoinformatics is not always clear. A feature of chemoinformatics today is that it typically involves the analysis of large datasets of compounds. That said, many of the techniques embodied within chemoinformatics have much earlier origins [2], starting with the representation of chemical structures in databases ...