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Average enzyme connectivity and compound connectivity are computed by averaging these two properties over all enzyme or compound nodes, respectively.
In addition, the distribution of compound connectivity in chloroplasts and cyanobacteria followed the Power law (see Additional file 2).
Finally, we should consider specificity in computing similarities, since both distributions of compound connectivity and enzyme EC number hierarchy show large variation [ 9, 18], i.e. some compounds and EC subclasses appear more often than the others in the background.
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The compound has connectivity between the Cd-centers and the sulfate units forming a two-dimensional layer structure.
A compound with negative connectivity scores represents compounds that potentially would reverse the molecular phenotype.
The Cmap compound with highest connectivity to the BJ and BJ LTSTERas profiles generated in this study was vorinostat (Tables 1 and 2).
Compounds with negative connectivity scores, which imply a mode of action by the matched compounds to reverse the expression direction of query genes in lung adenocarcinoma, were recorded as potential therapeutic agents for lung adenocarcinoma.
In essence, an exhaustive graph-based search algorithm is used to reconnect chemical building blocks procured from bioactive compounds following realistic connectivity patterns.
But probably the most important thing is that analogous criteria are applied to analogous compounds so chemical connectivity is assigned in an uniform way.
Figure 9 Two descriptions of organic compounds that are unlikely to be understood by cheminformatics algorithms: (a) plain text annotation of chiral centers; (b) mixture of compounds with varied connectivity.
Figure 4a shows the clear similarity between the enriched compounds in the Connectivity map analysis of helveticoside and EEDS.
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