Graphs and networks in chemical and biological informatics: past, present and future.

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.

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