Advances in Molecular Similarity ( Volume 2 )

Publication series :Volume 2

Author: Carbó-Dorca   R.;Mezey   P. G.  

Publisher: Elsevier Science‎

Publication year: 1999

E-ISBN: 9780080552262

P-ISBN(Paperback): 9780762302581

P-ISBN(Hardback):  9780762302581

Subject: O641.3 intermolecular interaction, Supramolecular Chemistry

Language: ENG

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Description

This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.

Chapter

Cover

pp.:  1 – 6

CONTENTS

pp.:  6 – 8

LIST OF CONTRIBUTORS

pp.:  8 – 12

PREFACE

pp.:  12 – 14

CHAPTER 1. QUANTUM SIMILARITY

pp.:  14 – 56

CHAPTER 2. FUZZY SETS AND BOOLEAN TAGGED SETS; VECTOR SEMISPACES AND CONVEX SETS; QUANTUM SIMILARITY MEASURES AND ASA DENSITY FUNCTIONS; DIAGONAL VECTOR SPACES AND QUANTUM CHEMISTRY

pp.:  56 – 86

CHAPTER 3. PATTERN RECOGNITION TECHNIQUES IN MOLECULAR SIMILARITY

pp.:  86 – 92

CHAPTER 4. TOPOLOGY AND THE QUANTUM CHEMICAL SHAPE CONCEPT

pp.:  92 – 106

CHAPTER 5. STRUCTURAL SIMILARITY ANALYSIS BASED ON TOPOLOGICAL FRAGMENT SPECTRA

pp.:  106 – 118

CHAPTER 6. ANALYSIS OF THE TRANSFERABILITY OF SIMILARITY CALCULATIONS FROM SUBSTRUCTURES TO COMPLEX COMPOUNDS

pp.:  118 – 150

CHAPTER 7. SIMILARITY IN ORGANIC SYNTHESIS DESIGN: COMPARING THE SYNTHESES OF DIFFERENT COMPOUNDS

pp.:  150 – 166

CHAPTER 8. BROWSABLE STRUCTURE–ACTIVITY DATASETS

pp.:  166 – 184

CHAPTER 9. CHARACTERIZATION OF THE MOLECULAR SIMILARITY OF CHEMICALS USING TOPOLOGICAL INVARIANTS

pp.:  184 – 200

CHAPTER 10. OPTIMIZING HYBRID DENSITY FUNCTIONALS BY MEANS OF QUANTUM MOLECULAR SIMILARITY TECHNIQUES

pp.:  200 – 218

CHAPTER 11. ATOMIC SIMILARITY THROUGH A NEURAL NETWORK: SELF-ASSOCIATIVE PERIODIC TABLE OF ELEMENTS

pp.:  218 – 228

CHAPTER 12. COMPARISON OF QUANTUM SIMILARITY MEASURES DERIVED FROM ONE-ELECTRON, INTRACULE, AND EXTRACULE DENSITIES

pp.:  228 – 258

CHAPTER 13. THE COMPLEMENTARITY PRINCIPLE AND ITS USES IN MOLECULAR SIMILARITY AND RELATED ASPECTS

pp.:  258 – 272

CHAPTER 14. CORRELATIONS AND APPLICATIONS OF THE CIRCUMSCRIBING/EXCISED INTERNAL STRUCTURE CONCEPT

pp.:  272 – 278

CHAPTER 15. LEAST-SQUARES AND NEURAL-NETWORK FORECASTING FROM CRITICAL DATA: DIATOMIC MOLECULAR re AND TRIATOMIC ΔHa AND IP

pp.:  278 – 302

INDEX

pp.:  302 – 314

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