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Advances in Molecular Similarity, Volume 2 by R. Carbó-Dorca, P.G. Mezey

By R. Carbó-Dorca, P.G. Mezey

This quantity highlights a number of the advances in molecular similarity. Molecular similarity learn is a dynamic box the place the speedy move of rules and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to effective algorithms and laptop courses utilized in industrially very important functions is principally obvious. those purposes frequently function motivating components towards new advances within the basic and theoretical fields, and the mix of highbrow problem and functional application presents mutual merits to theoreticians and experimentalists. the purpose of this quantity is to provide an outline of the present methodologies of molecular similarity reports, and to show new demanding situations, unsolved difficulties, and parts the place vital new advances could be anticipated.

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Boltzmann Distributions and Boltzmann Similarity Measures Statistical mechanics probability distributions, such as the Boltzmann Distribution^^ (BD), or partition functions, are ideal constructions to relate EES with a probability distribution capable of being integrated to form some kind of similarity measure integral. The procedure will demand here compulsively to transform the original function into a definite positive BD. Once obtained, the new function is the procedure will be the same as in the usual QSM methodology.

Convex Sets C. ASA D. Convex Operators E. Finely Tuned QSAR IV. On the Statistical Interpretation of Density Functions: Diagonal Vector Spaces and Related Problems A. The Nature of Discrete QO Representations B. The Structure of the Generating «-DimensionalVS: DVS C. Expression of the Density Functions and Other Problems V. Conclusions Acknowledgments References III. 50 51 51 56 57 61 63 65 66 67 68 70 70 71 ABSTRACT Fuzzy set structure is analyzed from the point of view of a new definition: Boolean tagged sets, which are constructed as a straightforward generalization of the fuzzy set conception, but fully adapted to computational purposes.

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