Chemoinformatics techniques for data mining in files of two-dimensional and three-dimensional chemical molecules.
Year: 2005
Type: conference-paper
Abstract: Chemoinformatics is the name given to a body of computer techniques that are used to process information pertaining to the two-dimensional (2D) and three-dimensional (3D) structures of chemical molecules.This paper introduces some of these techniques, starting with those that are used to represent and search for biologically active molecules in the pharmaceutical and agrochemical industries.These industries have created extensive databases of both 2D and 3D structures and a variety of data mining tools are routinely used to support the discovery of novel pharmaceuticals and agrochemicals.Two types of tool are considered here: molecular diversity analysis methods, which ensure that a research programme will consider as wide a range of different types of structure as possible in the search for biological activity; and virtual screening methods, which can rank a database so that synthesis and biological testing can be restricted to those with high a priori probabilities of activity.
Author: Peter Willett
Institution: University of Sheffield
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W1594785540