Graphs and networks in chemical and biological informatics: past, present and future. (October 2012)

• Record Type: Journal Article
• Authors: Sukumar, N; Krein, Michael P
• Is Part Of: Future medicinal chemistry. Volume 4:Number 16(2012)
• Page Start: 2039
• Page End: 2047
• Publication Date: 2012-10
• Subjects: Pharmaceutical chemistry -- Periodicals; 615.19005
• DOI: 10.4155/fmc.12.128
• Languages: English
• ISSNs: 1756-8919

Abstract

Chemical and biological network analysis has recently garnered intense interest from the perspective of drug design and discovery. While graph theoretic concepts have a long history in chemistry – predating quantum mechanics – and graphical measures of chemical structures date back to the 1970s, it is only recently with the advent of public repositories of information and availability of high-throughput assays and computational resources that network analysis of large-scale chemical networks, such as protein–protein interaction networks, has become possible. Drug design and discovery are undergoing a paradigm shift, from the notion of 'one target, one drug' to a much more nuanced view that relies on multiple sources of information: genomic, proteomic, metabolomic and so on. This holistic view of drug design is an incredibly daunting undertaking still very much in its infancy. Here, we focus on current developments in graph- and network-centric approaches in chemical and biological informatics, with particular reference to applications in the fields of SAR modeling and drug design. Key insights from the past suggest a path forward via visualization and fusion of multiple sources of chemical network data.