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Molecular design : chemical structure generation from the properties of pure organic compounds /
This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam ; New York :
Elsevier,
1992.
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| Colección: | Studies in physical and theoretical chemistry ;
75. |
| Temas: | |
| Acceso en línea: | Texto completo Texto completo Texto completo |
Tabla de Contenidos:
- Front Cover; Molecular Design: Chemical Structure Generation fromthe Properties of Pure Organic Compounds; Copyright Page; Preface; Table of Contents; Introduction; Chapter 1. Structure of Pure Organic Compounds; 1.1 Building elements; atoms, molecules; 1.2 Increment principles: groups, radicals; 1.3 Homologous series; 1.4 Structural isomers enumeration; 1.5 Chemical structure information (topological indices); 1.6 Shape and structure of molecules; Chapter 2. Properties of Pure Organic Compounds; 2.1 States of the matter: solid, liquid and gas
- 2.2 Variables which influence the properties of compounds2.3 Single value properties; 2.4 Properties become zero at critical point; 2.5 Multiple value properties; 2.6 Thermal properties and miscellaneous characteristics; 2.7 Hierarchy in the availability of information on the properties of organic compounds in the literature; Chapter 3. Relations between Structure and Properties; 3.1 Corresponding state theory; 3.2 Similarity-symmetry-analogy principle (molecular similarity); 3.3 Group contribution methods (atom, bond and group additivity); 3.4 Connectivity index methods
- 3.5 Molecular surface area calculations3.6 Molecular orbital theory; 3.7 Pattern recognition; 3.8 Factor analysis; 3.9 Structure elucidation; 3.10 Chemometrics; 3.11 Drug design; Chapter 4. Models for Structure Generation; 4.1 Objectives, selectivity and limitations; 4.2 Basic elements of models
- statistics; 4.3 Connection tables; 4.4 Topology; 4.5 Chemical graphs; Chapter 5. How the Models Work; 5.1 Principles, semiempirical models, CAMM; 5.2 Research areas of interest; 5.3 Computer-aided molecular design; Appendix; 1 Books and major compilations for the estimation of properties of matter
- 2 Handbook and data compilations of physical properties of substances3 Multivolume handbooks on physical property data; 4 Sources, bibliographies and retrieval guides on physical properties; 5 Journals reporting physical property data and estimation and correlation methods; 6 Computer software catalogues libraries and guides; 7 Master (M. Sc) and Doctoral (Ph. D) theses related to molecular design; References; Subject Index