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

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. 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 The JAI series in chemistry has come of age over the past several years. Each of the volumes already published contains timely chapters by leading exponents in the field who have placed their own contributions in a perspective that provides insight to their long-term research goals. Each contribution focuses on the individual author's own work as well as the studies of others that address related problems. The series is intended to provide the reader with in-depth accounts of important principles as well as insight into the nuances and subtleties of a given area of chemistry. The wide c This text covers such topics as quantum molecular similarity measures, the similarity of atoms in molecules, and molecular similiarity measures of conformational changes and electron density deformations.