Graph Theory in Chemistry and Drug Design

Graph Theory in Chemistry and Drug Design presents 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. Containing 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, characterization of chemical diversity and similarity, analysis of metabolic networks, structure-property and structure-activity relationships, drug design, and toxicity prediction.