Molecular Design book cover

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 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 techniques. The book will be of value to chemists in industries involved in the manufacture of organic chemicals such as solvents refrigerants, blood substitutes, etc. It also serves as a reference work for researchers, academics, consultants, and students interested in molecular design.

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Published: January 1992

Imprint: Elsevier

ISBN: 978-0-444-89217-1

Reviews

  • This book has clearly been written over many years by an expert compiler and estimator of molecular properties with wide-ranging interests. It belongs in all research libraries dealing with chemical structures and their properties...
    Journal of the American Chemical Society


    This unique book, written by an ICI information expert, is a mine of information...

    ...essential reading for anyone seriously interested in relating physical properties and reactivity with molecular structure.
    Chemistry in Britain

Contents

  • 1. Structure of Pure Organic Compounds. Building elements: atoms, molecules. Increment principles: groups, radicals. Homologous series. Structural isomers enumeration. Chemical structure information (topological indices). Shape and structure of molecules. 2. Properties of Pure Organic Compounds. States of the matter: solid, liquid and gas. Variables which influence the properties of compounds. Single value properties. Properties become zero at critical point. Multiple value properties. Thermal properties and miscellaneous characteristics. Hierarchy in the availability of information on the properties of organic compounds in the literature. 3.Relations between Structure and Properties. Corresponding state theory. Similarity-symmetry-analogy principle (molecular similarity). Group contribution methods (atom, bond and group additivity). Connectivity index methods. Molecular surface area calculations. Molecular orbital theory. Pattern recognition. Factor analysis. Structure elucidation. Chemometrics. Drug design. 4. Models for Structure Generation. Objectives, selectivity and limitations. Basic elements of models - statistics. Connection tables. Topology. Chemical graphs. 5. How the Models Work. Principles, semiempirical models, CAMM. Research areas of interest. Computer-aided molecular design. Appendix. References. Subject Index.

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