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Introduction

Chapter
Part of the Lecture Notes in Chemistry book series (LNC, volume 73)

Abstract

Molecular similarity attempts to give a quantitative answer to the question: how similar are two molecules? It is clear that this is an interesting problem, and that it has no unique answer. The possible solutions will be associated to the type of molecular aspect that one wants to analyze. Due to the fact that molecules are objects ruled by the laws of quantum mechanics, it seems that one of the satisfactory answers to the question ought to be found within this specific discipline. Following this line of thought, the first quantitative measure of the similarity between two molecules, based on quantum-mechanical basic elements, was formulated by Carbó in 1980 [1]. Carbó proposed that a numerical comparative measure between two molecules could be derived from the superposed volume between their respective electronic distributions. This original definition still holds, and constitutes the fundamental tool of the present work. The seminal idea was developed by this author and collaborators [2, 3, 4, 5, 6], and the present state-of-the-art can be obtained from various review articles [7, 8, 9, 10]. These papers deepen in the quantum-mechanical nature of the definition, connect it with several subjects of chemical and mathematical interest and show a broad amount of possible applications.

Keywords

QSAR Model Quantum Object Molecular Similarity Quantum Similarity QSAR Analysis 
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-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  1. 1.Institute of Computational Chemistry, Campus MontiliviUniversity of GironaGironaSpain

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