8. Electron Density and Molecular Similarity
- N. Sukumar1,2
Published Online: 24 SEP 2012
DOI: 10.1002/9781118431740.ch8
Copyright © 2013 John Wiley & Sons, Inc.
Book Title
A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences
Additional Information
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
Department of Chemistry, Shiv Nadar University, India
- 2
Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA
Publication History
- Published Online: 24 SEP 2012
- Published Print: 26 OCT 2012
ISBN Information
Print ISBN: 9780470769003
Online ISBN: 9781118431740
- Summary
- Chapter
- References
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:
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The Molecular Similarity Principle in Drug Design
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Electron-Density-Based Atomic and Molecular Similarity Analysis
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Molecular Similarity Measures from Critical Points of the Electron Density
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Electron-Density-Derived Molecular Surface Descriptors
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Alignment-Free Molecular Shape and Electronic Property Descriptors
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Network Graphs from Molecular Similarity
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References