EventsThe 11th International Electronic Conference on Synthetic Organic Chemistry
Published
This submission belongs to the session g. Computational Chemistry of the event The 11th International Electronic Conference on Synthetic Organic Chemistry
Published date
30 Nov, 2007
Citation
Gloria Castellano, Francisco Torrens, Information entropy and the classification of local anaesthetics, in Proceedings of The 11th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2007, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-11-01364
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Information entropy and the classification of local anaesthetics

Francisco Torrens 1
Gloria Castellano 1
1. Institut Universitari de Ciència Molecular, Universitat de València, Edifici d'Instituts de Paterna, P. O. Box 22085, E-46071 València, Spain
Abstract
Algorithms for classification and taxonomy based on criteria such as information entropy and its production are proposed. As an example, 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 the 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 and principal component analyses agree.
Keywords
Periodic property
Periodic table
Periodic law
Classification
Information entropy
Equipartition conjecture
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