Molecular Design

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.