Applications of Chemoinformatics in Drug Discovery
Valerie J. Gillet · 2019
Chemoinformatics is a relatively new discipline that falls at the intersection of chemistry and computer science. The term was first introduced in the 1990s following the introduction of automation techniques within the pharmaceutical industry, which resulted in rapid growth in data about compounds and their properties. Chemoinformatics encompasses a wide range of techniques that are aimed at analysing the wealth of data that is now available in order to improve decision making, primarily in drug discovery. The chapter begins by describing the fundamental issues of molecular representation and search. It then focuses on the key topic of virtual screening whereby molecules within databases are prioritised on their likelihood of exhibiting biological activity.