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Similarity Analysis of Molecular Interaction Potential Distributions. The MIPSIM Software

  • F. Sanz
  • M. De Càceres
  • J. Villà
Part of the Mathematical and Computational Chemistry book series (MACC)

Abstract

The Molecular Interaction Potentials (MIP) are standard tools for the comparison of series of compounds in the framework of Structure-Activity Relationship (SAR) studies [1]. These potentials are interaction energies between the considered compounds and relevant probes, which are usually computed in the points of a grid defined around the compounds (see Fig. 1). The historically most used probe is the proton, and the resulting MIP is called Molecular Electrostatic Potential (MEP). In previous works, we developed a computational system (MEPSIM) for the analysis and comparison of MEP distributions computed at the quantum mechanic level [2–5]. The two main modules of the MEPSIM software were MEPMIN and MEPCOMP. MEPMIN allowed the automatic characterisation of the MEP minima around a molecule (values, positions and geometric relationships). MEPCOMP dealt with the computation of a similarity measure (a Spearman rank correlation coefficient) between two MEP distributions. MEPCOMP also carried out a gradient-driven automatic search of the relative positions of the compared molecules that maximised the similarity measure. The present work presents an improved and extended version of the MEPSIM approach that, among other new features, allows the consideration of any MIP definition. This new software is called MIPSIM (Molecular Interaction Potentials SIMilarity analysis) [6].

Keywords

Similarity Measure Main Module Coincident Point Moleeular Electrostatie Potential Alignment Optimisation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 2001

Authors and Affiliations

  • F. Sanz
    • 1
  • M. De Càceres
    • 1
  • J. Villà
    • 1
    • 2
  1. 1.Grup de Recerca en Informàtica Mèdica, Institut Municipal d’Investigació MèdicaUniversitat Pompeu FabraBarcelonaSpain
  2. 2.Department of ChemistryUniversity of Southern CaliforniaLos AngelesUSA

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