Molecular Quantum Similarity and the Fundamentals of QSAR

A general overview on quantum similarity and applications to QSAR is presented. The concepts regarding quantum similarity from its theoretical foundation and consecutive development, involving mathematical formulation and similarity measures, are presented and complemented with application examples....

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Bibliographic Details
Published in:Accounts of chemical research 2002-05, Vol.35 (5), p.289-295
Main Authors: Besalú, Emili, Gironés, Xavier, Amat, Lluís, Carbó-Dorca, Ramon
Format: Article
Language:English
Subjects:
Animals
Humans
Quantitative Structure-Activity Relationship
Quantum Theory
Steroids - chemistry
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Summary:A general overview on quantum similarity and applications to QSAR is presented. The concepts regarding quantum similarity from its theoretical foundation and consecutive development, involving mathematical formulation and similarity measures, are presented and complemented with application examples. The practical part, based on the well-known Crammer 31 steroids set, covers approximate quantum similarity calculations, molecular superposition, and statistics. In this way, the reader will find both basic general information and applicability of quantum similarity.
ISSN:0001-4842
1520-4898
DOI:10.1021/ar010048x