Graph Theory in Chemistry And Drug Design

A comprehensive review of graph applications, this book focuses on chemical graph theory with special attention to applications in cheminformatics, medicinal chemistry, biology, and biochemistry. Using many numerical examples and algorithms, it introduces classical applications of chemical graphs such as resonance theory, Huckel theory, coding of chemical compounds, and isomer enumeration. It also examines modern applications including QSAR, virtual screening of chemical databases, combinatorial library design, chemical characterization, metabolic networks analysis, structure-property and structure-activity relationships, drug design, and toxicity prediction.Ivanciuc Ovidiu Ioan Staff is the author of 'Graph Theory in Chemistry And Drug Design ', published 2007 under ISBN 9781420043242 and ISBN 1420043242.