8. Electron Density and Molecular Similarity

  1. N. Sukumar1,2
  1. N. Sukumar1,2

Published Online: 24 SEP 2012

DOI: 10.1002/9781118431740.ch8

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

How to Cite

Sukumar, N. (2012) Electron Density and Molecular Similarity, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (ed N. Sukumar), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118431740.ch8

Editor Information

  1. 1

    Department of Chemistry, Shiv Nadar University, India

  2. 2

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Author Information

  1. 1

    Department of Chemistry, Shiv Nadar University, India

  2. 2

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Publication History

  1. Published Online: 24 SEP 2012
  2. Published Print: 26 OCT 2012

ISBN Information

Print ISBN: 9780470769003

Online ISBN: 9781118431740

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Keywords:

  • electron density and molecular similarity, QSAR modeling;
  • molecular similarity measures in drug design, and similarity principle;
  • electron-density-based, MQSM for pharmacological/toxicological modeling;
  • spatial autocorrelation, circumventing need for molecular alignment;
  • TAE descriptors and machine learning, any MQSM for chemistry space

Summary

This chapter contains sections titled:

  • The Molecular Similarity Principle in Drug Design

  • Electron-Density-Based Atomic and Molecular Similarity Analysis

  • Molecular Similarity Measures from Critical Points of the Electron Density

  • Electron-Density-Derived Molecular Surface Descriptors

  • Alignment-Free Molecular Shape and Electronic Property Descriptors

  • Network Graphs from Molecular Similarity

  • References