Molecular Design : Chemical Structure Generation from the Properties of Pure Organic Compounds
A.L. Horvath
Bok Engelsk 1992 · Electronic books.
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| Utgitt | Burlington : : Elsevier Science, , 1992.
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| Omfang | 1 online resource (1505 p.)
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| Opplysninger | Description based upon print version of record.. - 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 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. - 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. - 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 five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling
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| Emner | Chemical structure
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| Dewey | |
| ISBN | 0444892176
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