Constitution and Conformation in Statistical Evaluations

Changes in constitution and conformation also have significant effects on the statistical evaluation of data sets. The following examples of small molecule data sets 

FIGURE 5.11 Data set of 14 amines for the investigation of statistical parameters. The structures are of medium diversity and contain two sets of similar compounds (1-5 and 6-10) but exhibit generally a medium diversity. 

FIGURE 5.13 Distribution of descriptor skewness for the data set shown in Fignre5.ll (RDF, 256 components, B = 400 A ). 

Since the ASD represents the entire data set, the correlation coefficient between a compound descriptor and the ASD describes how well the compound fits into the 

In addition, three distance modes — Cartesian, bond-path, and topological-path distances — are compared. Cartesian RDF descriptors are usually quite sensitive to small constitntional changes in the molecule. The bond-path descriptors exhibit less sensitivity, whereas topological bond-path descriptors only indicate extreme changes in the entire molecnle or in the size of the molecule. 

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