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© 2000

Molecular Quantum Similarity in QSAR and Drug Design

Book

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

Table of contents

  1. Front Matter
    Pages I-XII
  2. Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 1-5
  3. Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 6-25
  4. Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 26-38
  5. Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 39-66
  6. Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 67-83
  7. Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 84-95
  8. Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 96-108
  9. Back Matter
    Pages 109-126

About this book

Introduction

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.

Keywords

Density Functions Maxima Molecular Similarity Similarity Indices Visualization of Molecular Point Clouds algorithms density drug design energy evolution molecule n-Dimensional Representation optimization quantum mechanics structure

Authors and affiliations

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

Bibliographic information