Graphs extracting information from

The interpretation of data and construction and interpretation of graphs are central practices in science. Graphs are effective visual tools which relay information quickly and reveal trends easily. While there are several different types of graphical displays, extracting information from them can be described in three basic steps. 

We can extract important information from a graph. For example, consider the graph in Figure 2-6 showing atmospheric carbon dioxide levels from 1980 to 2008. Increases in atmospheric carbon dioxide are thought to be at least partially... 

We can extract several pieces of important information from this graph. One is the total increase in carbon dioxide over the time period. To determine the total increase, subtract the highest carbon dioxide level-385 ppm in 2008-from the lowest level-340 ppm in 1980 ... 

While the rows and columns of A obviously depend on a particular choice of vertex labels, the generic structural j)roperties of G must remain invariant under a permutation of rows and columns. Much of this structural information can in fact be extracted from the spectrum of G the spectrum of a graph G,... 

The approach used in chemical graph theory is to abstract from the molecular structure those elements that lead to structure variables in the form of numerical indexes. The set of atoms and connections is viewed as structure information but in a form not amenable directly to QSAR analysis. The first step is to adopt a form for the molecular skeleton as the basis for extraction of structure information. To represent the molecular skeleton, the hydrogen-suppressed graph is most commonly used hydrogen atoms are not explicitly considered hydrogen atoms are incorporated in skeletal groups which are the graph vertexes. 

In Part Two, a number of data mining methods were reported that extract relevant bioisosteric pairings from the hterature. The extraction of this information requires graph matching algorithms and fragmentation methods to identify potential bioisosteric substituents. 

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