title: Graphs and networks in chemical and biological informatics: past, present and future.
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.
authors.affiliation: Department of Chemistry, Shiv Nadar University, Chithera, Dadri, 203207, India. n.sukumar@snu.edu.in
authors.forename: N
authors.initials: N
authors.lastname: Sukumar
authors.forename: Michael P
authors.initials: MP
authors.lastname: Krein
mesh_terms: D000818:Animals; D019295:Computational Biology / Q000266:history / Q000379:methods*; D003196:Computer Graphics / Q000266:history; D055808:Drug Discovery / Q000266:history / Q000379:methods*; D049673:History, 20th Century; D049674:History, 21st Century; D006801:Humans; D004364:Pharmaceutical Preparations / Q000737:chemistry; D010600:Pharmacology; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations