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.”