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

By R. Carbó-Dorca, P.G. Mezey

This quantity highlights many of the advances in molecular similarity. Molecular similarity learn is a dynamic box the place the speedy move of principles and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to effective algorithms and machine courses utilized in industrially vital functions is mainly obtrusive. those functions usually function motivating elements towards new advances within the primary and theoretical fields, and the combo of highbrow problem and functional application offers mutual benefits to theoreticians and experimentalists. the purpose of this quantity is to provide an summary of the present methodologies of molecular similarity reports, and to indicate new demanding situations, unsolved difficulties, and components the place very important new advances might be anticipated.

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Extra info for Advances in Molecular Similarity, Volume 2

Example text

CARB6-DORCA, L. AMAT, E. BESALU, and M. LOBATO of a new transformation over the first results. ^^ Some assorted choices inside the two index classes are given here. D-Class Generalized QSI A generalized Euclidean distance-like SI may be described by using the following form, depending on two parameters: D,j{k,x,Q) = I (zjjiQ) + Zjj{Q)) -xzjjiQ), X e [OM ^^^^ which for /: = jc = 2 reduces to a Euclidean distance index, as in Eq. 66. Another D-class index Sjj can be defined from the cosine-like one of Eq.

Calabuig, B. J. Chem. Inf. Comput. Sci. 1992, 52, 600-606. ; Calabuig, B. J. Mol. Struct. (Theochem) 1992,254,517-531. ; Calabuig B. In Computational Chemistry: Structure, Interactions and Reactivity. Vol. ; Elsevier: Amsterdam, 1992, pp. 300-324. 3. ; Calabuig, B. ; Wiley: New York, 1990, pp. 147-171. 4. Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches; Carbo, R. ; Kluwer: Dordrecht, 1995. 5. ; Mezey, RG. Eds. JAI Press: Greenwich, CT, 1996, Vol. 1. 6.

BESALU, and M. LOBATO function {^^(r - R^)} for atom a, with a scale factor ^^. In practice, these functions can be constructed transforming single-zeta STO exponents, derived from atomic SCF energy optimization,"^^ to GTO function exponents by minimizing the integral quadratic error between both function types. But other approaches may be imagined and are currently being tested in our laboratory. The similarity matrix used in computation of MQTI, which can be used to substitute the TM and the topological distance matrix as used in classical index evaluation, has to be defined as previously discussed.

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