Graph Applications in Chemoinformatics and Structural Bioinformatics

Graph Applications in Chemoinformatics and Structural Bioinformatics

Author: 
Gardiner, Eleanor Joyce
Place: 
Hershey, PA
Publisher: 
IGI Global
Date published: 
2011
Record type: 
Editor: 
Sakr, Sherif
Journal Title: 
Graph Data Management
Source: 
Graph Data Management
Abstract: 

The focus of this chapter will be the uses of graph theory in chemoinformatics and in structural bioinformatics. There is a long history of chemical graph theory dating back to the 1860’s and Kekule’s structural theory. It is natural to regard the atoms of a molecule as nodes and the bonds as edges (2D representations) of a labeled graph (a molecular graph). This chapter will concentrate on the algorithms developed to exploit the computer representation of such graphs and their extensions in both two and three dimensions (where an edge represents the distance in 3D space between a pair of atoms), together with the algorithms developed to exploit them. The algorithms will generally be summarized rather than detailed. The methods were later extended to larger macromolecules (such as proteins); these will be covered in less detail.

Series: 
Advances in Data Mining and Database Management

CITATION: Gardiner, Eleanor Joyce. Graph Applications in Chemoinformatics and Structural Bioinformatics edited by Sakr, Sherif . Hershey, PA : IGI Global , 2011. Graph Data Management - Available at: https://library.au.int/graph-applications-chemoinformatics-and-structural-bioinformatics