Hyperspace, chemical structure

As an example I cite our early searches on the chemical structure properties indole and ethyiamine and the medical use properties sympathomimetic and parasympathomimetic 8). These searches revealed two sets ot intersecting hyperspace axes. One ot these intersections contains compounds with ethyiamine structures (Property A in Table IV) which have the medical use property sympathomimetic the other cluster indicates organic ammonium ions... 

Because both medical use and chemical structure are associated in the same computer file, they form a hyperspace. The nonparametric nature of this hyperspace was discussed in a... 

We have described in the preceeding section four different cuts through the hyperspace of medical uses and their frequency in the Merak Index data base. By "cut" we refer by analogy to a projection of the hyperspace onto one or more recognizable orthogonal Cartesian axes. In this section we will discuss what we have learned from these four cuts. We will also approach, but certainly not exhaust, the association of this hyperspace (the effect space) with the hyperspace containing the chemical structure of compounds having these uses (the structure space). 

The same reasoning which suggests this possibility of extrapolation also leads to the conclusion that it is this particular cut through the medical use hyperspace which leads into associations with the chemical structure hyperspace. 

The concept of property space, which was coined to quanhtahvely describe the phenomena in social sciences [11, 12], has found many appUcahons in computational chemistry to characterize chemical space, i.e. the range in structure and properhes covered by a large collechon of different compounds [13]. The usual methods to approach a quantitahve descriphon of chemical space is first to calculate a number of molecular descriptors for each compound and then to use multivariate analyses such as principal component analysis (PCA) to build a multidimensional hyperspace where each compound is characterized by a single set of coordinates. 

Dalby A, J G Nourse, W D Hounshell, A K I Gushurst, D L Grier, B A Leland and J Laufer 1992 Descriphon of Several Chermcal Structure File Formats Used by Computer Programs Developed at Molecular Design Lirmted journal of Chemical Information and Computer Science 32 244-255 Dammkoehler R A, S F Karasek, E F B Shands and G R Marshall 1989. Constrained Search of Conformational Hyperspace Journal of Computer-Aided Molecular Design 3 3-21. 

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