An edition of Molecular Quantum Similarity in QSAR and Drug Design
(2000)
Molecular Quantum Similarity in QSAR and Drug Design
by Ramon Carbó-Dorca
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The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
Publish Date
2000
Publisher
Springer Berlin Heidelberg,
Imprint: Springer
Language
English
Pages
123
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Molecular Quantum Similarity in QSAR and Drug Design
2000, Springer Berlin Heidelberg, Imprint: Springer
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in English
3642572731 9783642572739
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Book Details
Table of Contents
Introduction
Quantum objects, density functions and quantum similarity measures
Application of Quantum Similarity to QSAR
Full molecular quantum similarity matrices as QSAR descriptors
Quantum self-similarity measures as QSAR descriptors
Electron-electron repulsion energy as a QSAR descriptor
Quantum similarity extensions to non-molecular systems: Nuclear Quantum Similarity.
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The Physical Object
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History
- Created July 5, 2019
- 2 revisions
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| February 26, 2022 | Edited by ImportBot | import existing book |
| July 5, 2019 | Created by MARC Bot | Imported from Internet Archive item record |