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Periodic Table of Local Anaesthetics (Procaine Analogues)
Published: 01 November 2005 by MDPI in The 9th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: Algorithms for classification and taxonomy are proposed based on criteria, e.g. information entropy and its production. The feasibility of replacing a given anaesthetic by similar ones in the composition of a complex drug is studied. Some local anaesthetics currently in use are classified using characteristic chemical properties of different portions of their molecules. Many classification algorithms are based on information entropy. When applying these procedures to sets of moderate size, an excessive number of results appear compatible with data and this number suffers a combinatorial explosion. However, after the equipartition conjecture, one has a selection criterion between different variants resulting from classification between hierarchical trees. According to this conjecture, for a given charge or duty, the best configuration of a flowsheet is the one in which the entropy production is most uniformly distributed. Information entropy analysis of the structural parameters and principal component analysis (PCA) of the anaesthetics permit classifying them and agree. A periodic table of anaesthetics is built. The periodic law has not the rank of the laws of physics: (1) the properties of anaesthetics are not repeated; (2) the order relationships are repeated with exceptions. The proposed statement is: The relationships that any anaesthetic p has with its neighbour p + 1 are approximately repeated for each period.
Keywords: periodic property; periodic table; periodic law; classification; information entropy; equipartition conjecture; principal component analysis; cluster analysis; structural parameter; local anaesthetic; procaine analogue