Quantitative structure-activity relationships constitute a subject which has seen enormous growth in the past decade. Techniques which have been developed and used widely outside of medicinal chemistry are now used by those working with QSAR. These techniques employ powerful computers, molecular graphics systems and sophisticated software. Although QSAR techniques have been developed to optimize activities of known sets of analogs, recent methodologies suggest that these techniques can be useful in the modeling of new chemical entities. The contributions in this state-of-the-art volume cover a wide range of disciplines, tools and ideas which will be of interest to medicinal chemists, pharmacologists and biologists. The book gives an update of progress in the science of the quantitative approaches of the interface between chemistry, physical chemistry and biology-pharmacology. The use of molecular graphics, computational and conformational methods in drug research is extensively covered.

Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field. Molecular modeling is assuming an important role in the understanding of three-dimensional aspects in the specificity of drug-receptor interactions at the molecular level. This research area has become a well-established discipline in pharmaceutical research. It has created unprecedented opportunities in assisting medicinal chemists in the design of new therapeutic agents. Advances made in computer hardware and in theoretical medicinal chemistry have brought high-performance computing and graphics tools within reach of most academic and industrial laboratories, facilitating the development of useful approaches to rational drug design. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis of the molecular structure of biological molecules and drugs and the correlation of these structures with pharmacological actions. Intended as a guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this book will also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field.

Three-dimensional structural information often provides the key to dis covering or designing bioactive molecules and compounds. This volume c overs the principal computational techniques for processing three-dime nsional structures of small molecules and compounds. It describes data base construction and searching, analysis of structure-activity relati onships by pharmacophore mapping and QSAR, prediction of biological po tency of small molecules and compounds by QSAR and by docking to macro molecular targets. The book also includes a chapter on de novo design of ligands to fit a macromolecular target.

Based on topics presented at the Annual Japanese (Quantitative) Structure-Activity Relationship Symposium and the Biennial China-Japan Drug Design and Development conference, the topics in this volume cover almost every procedure and subdiscipline in the SAR discipline. They are categorized in three sections. Section one includes topics illustrating newer methodologies relating to ligand-receptor, molecular graphics and receptor modelling as well as the three-dimensional (Q)SAR examples with the active analogue approach and the comparative molecular field analysis. In section 2 the hydrophobicity parameters, log P (1-octanol/water) for compound series of medicinal-chemical interest are analysed physico-organic chemically. Section 3 contains the examples based on the traditional Hansch QSAR approach. A variety of methodologies and procedures are presented in this single volume, along with their methodological philosophies.