Chemical and biological networks | Centre for Informatics

Chemical and biological networks

Exploring the Applications of Chemical Space Networks in Molecular Library Design and Drug Design

It is only recently, with the advent of public repositories of information and availability of high-throughput assays and computational resources, that analysis of the properties of large chemical and biological networks, such as protein-protein and protein-drug interaction networks, has become possible. A holistic view of drug design, incorporating multiple sources of information: genomic, proteomic, metabolomic and transcriptomic, is still very much in its infancy, but is the need of the hour.

Assortative and dissortative behaviour in chemical libraries: The diversity of a chemical library assessed using molecular fingerprints and similarity and dissimilarity threshold graphs.

Clusters of molecules belonging to different structure-activity relationships are often not isolated into disconnected networks, but connected by "chemical bridges", molecules that belong to both clusters. These bridging molecules possess high “betweenness centrality.”

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