Similarity measures based on gaussian-type promolecular electron density models: Alignment of small rigid molecules

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Abstract

Various molecular similarity measures (overlap, Coulomb, kinetic, electrostatic energy) and similarity indices (Carbó, Hodgkin-Richards, Kulczynski, Shape Tanimoto) are applied to the superposition of 3D promolecular electron density (PED) distributions. The original aspect of the paper lies in the consideration of smoothed PEDs. which allow to decrease the number of local solutions to a superposition problem, together with the use of the less common kinetic and electrostatic energy similarity measures. Results are obtained for a family of five rigid endothiapepsin ligands that were already considered in previous applications, based on graph representations of their PED. In the present work, it is observed that the use of smoothed PED and the kinetic similarity measure, together with the Kulczynski or Shape Tanimoto index, performed the best to align molecules of different sizes. © 2006 Wiley Periodicals, Inc.
Original languageEnglish
Pages (from-to)1800-1816
Number of pages17
JournalJournal of Computational Chemistry
Volume27
Issue number15
DOIs
Publication statusPublished - 30 Nov 2006

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    TACC 2012, Theory and Applications of Computational Chemistry

    Laurence Leherte (Invited Speaker)

    Sep 2012

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