Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity)

✍ Scribed by R. CarbA?-Dorca, P.G. Mezey

Year: 1996
Tongue: English
Leaves: 305
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

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.

✦ Table of Contents

Front Cover......Page 1
ADVANCES IN MOLECULAR SIMILARITY......Page 6
Copyright Page......Page 7
CONTENTS......Page 8
LIST OF CONTRIBUTORS......Page 12
INTRODUCTION TO THE SERIES: AN EDITOR'S FOREWORD......Page 14
PREFACE......Page 16
CHAPTER 1. QUANTUM MOLECULAR SIMILARITY MEASURES: CONCEPTS, DEFINITIONS, AND APPLICATIONS TO QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS......Page 18
CHAPTER 2. SIMILARITY OF ATOMS IN MOLECULES......Page 60
CHAPTER 3. MOMENTUM–SPACE SIMILARITY: SOME RECENT APPLICATIONS......Page 78
CHAPTER 4. MOLECULAR SIMILARITY MEASURES OF CONFORMATIONAL CHANGES AND ELECTRON DENSITY DEFORMATIONS......Page 106
CHAPTER 5. ELECTRON CORRELATION IN ALLOWED AND FORBIDDEN PERICYCLIC REACTIONS FROM GEMINAL EXPANSION OF PAIR DENSITIES: A SIMILARITY APPROACH......Page 138
CHAPTER 6. CONFORMATIONAL ANALYSIS FROM THE VIEWPOINT OF MOLECULAR SIMILARITY......Page 152
CHAPTER 7. HOW SIMILAR ARE HF, MP2, AND DFT CHARGE DISTRIBUTIONS IN THE Cr(CO)6 COMPLEX?......Page 184
CHAPTER 8. QUANTUM MOLECULAR SIMILARITY MEASURES (QMSM) AND THE ATOMIC SHELL APPROXIMATION (ASA)......Page 204
CHAPTER 9. AUTOMATIC SEARCH FOR SUBSTRUCTURE SIMILARITY: CANONICAL VERSUS MAXIMAL MATCHING; TOPOLOGICAL VERSUS SPATIAL MATCHING......Page 230
CHAPTER 10. USING A CANONICAL MATCHING TO MEASURE THE SIMILARITY BETWEEN MOLECULES: THE TAXOL AND THE COMBRETASTATINE A1 CASE......Page 260
CHAPTER 11. NEW ANTIBACTERIAL DRUGS DESIGNED BY MOLECULAR CONNECTIVITY......Page 284
INDEX......Page 298

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