Advances in Molecular Similarity ( Volume 1 )

Publication series ：Volume 1

Author： Carbo-Dorca R.;Mezey P. G.

Publisher： Elsevier Science‎

Publication year： 1996

E-ISBN: 9780080552712

P-ISBN(Paperback): 9780762301317

P-ISBN(Hardback): 9780762301317

Subject： O641.3 intermolecular interaction, Supramolecular Chemistry

Language： ENG

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Description

The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.

Chapter

Cover

pp.： 1 – 6

ADVANCES IN MOLECULAR SIMILARITY

pp.： 6 – 7

pp.： 7 – 8

Contents

pp.： 8 – 12

LIST OF CONTRIBUTORS

pp.： 12 – 14

INTRODUCTION TO THE SERIES: AN EDITOR'S FOREWORD

pp.： 14 – 16

PREFACE

pp.： 16 – 18

CHAPTER 1. QUANTUM MOLECULAR SIMILARITY MEASURES: CONCEPTS, DEFINITIONS, AND APPLICATIONS TO QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS

pp.： 18 – 60

CHAPTER 2. SIMILARITY OF ATOMS IN MOLECULES

pp.： 60 – 78

CHAPTER 3. MOMENTUM–SPACE SIMILARITY: SOME RECENT APPLICATIONS

pp.： 78 – 106

CHAPTER 4. MOLECULAR SIMILARITY MEASURES OF CONFORMATIONAL CHANGES AND ELECTRON DENSITY DEFORMATIONS

pp.： 106 – 138

CHAPTER 5. ELECTRON CORRELATION IN ALLOWED AND FORBIDDEN PERICYCLIC REACTIONS FROM GEMINAL EXPANSION OF PAIR DENSITIES: A SIMILARITY APPROACH

pp.： 138 – 152

CHAPTER 6. CONFORMATIONAL ANALYSIS FROM THE VIEWPOINT OF MOLECULAR SIMILARITY

pp.： 152 – 184

CHAPTER 7. HOW SIMILAR ARE HF, MP2, AND DFT CHARGE DISTRIBUTIONS IN THE Cr(CO)6 COMPLEX?

pp.： 184 – 204

CHAPTER 8. QUANTUM MOLECULAR SIMILARITY MEASURES (QMSM) AND THE ATOMIC SHELL APPROXIMATION (ASA)

pp.： 204 – 230

CHAPTER 9. AUTOMATIC SEARCH FOR SUBSTRUCTURE SIMILARITY: CANONICAL VERSUS MAXIMAL MATCHING; TOPOLOGICAL VERSUS SPATIAL MATCHING

pp.： 230 – 260

CHAPTER 10. USING A CANONICAL MATCHING TO MEASURE THE SIMILARITY BETWEEN MOLECULES: THE TAXOL AND THE COMBRETASTATINE A1 CASE

pp.： 260 – 284

CHAPTER 11. NEW ANTIBACTERIAL DRUGS DESIGNED BY MOLECULAR CONNECTIVITY

pp.： 284 – 298

INDEX

pp.： 298 – 306

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