N Sukumar - Graphs and networks in chemical and biological informatics: past, present, and future

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      Future Med. Chem.4 (16) (2012)

      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.

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