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Rational Drug Design
Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included....
Amino Acids, Peptides and Proteins
Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant specialist fields, the series creates a unique service for the active research chemist with regular critical in-depth accounts of progress in particular areas of chemistry. Historically, The Royal Society of Chemistry and its predecessor, The Chemical Society, have published reports of developments in chemistry since the end of the 19th century. By 1967 however, the sheer volume of chemistry published had become so great that it was decided to split the research into specialist areas, and the series Specialist Periodical Reports was born. Current subject areas covered are Amino Acids, Peptides and Proteins. Carbohydrate Chemistry, Catalysis, Electron Spin Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Computer Aided Drug Design in Industrial Research
The Ernst Schering Research Foundation sponsored its 15th workshop in Berlin on October 19-21, 1994. Leading scientists from Europe and North America were invited to discuss computer-aided drug design in industrial research. Computer-aided drug design is a very exciting field and an intellec tual challenge, like playing chess. But these reasons are no longer suf ficient to justify using this method in industry, if they ever were. Fig. 1. The participants of the workshop VI Preface Therefore, when we, together with Prof. Hoyer, started to think about this workshop, our intentions quickly became clear. We were not so much interested in the very latest developments of methods or in computer-aided drug design itself - enough conferences have dealt with these topics. However, we were very interested in the usefulness and limitations of computer-aided drug design in the indu strial research process. A lot has changed in the pharmaceutical industry recently. These changes are gaining momentum, so it is the right time to think about the role of computer-aided drug design in this changing environment.
The Protein Folding Problem and Tertiary Structure Prediction
A solution to the protein folding problem has eluded researchers for more than 30 years. The stakes are high. Such a solution will make 40,000 more tertiary structures available for immediate study by translating the DNA sequence information in the sequence databases into three-dimensional protein structures. This translation will be indispensable for the analy sis of results from the Human Genome Project, de novo protein design, and many other areas of biotechnological research. Finally, an in-depth study of the rules of protein folding should provide vital clues to the protein fold ing process. The search for these rules is therefore an important objective for theoretical molecular biology...
Energetics of Biological Macromolecules, Part E
Energetics of Biological Macromolecules, Part E focuses on methods related to allosteric enzymes and receptors, including fluorescent proves, spectroscopic methods and quantitative analysis as well as on cooperativity in protein folding. NMR and mass spectrometry methods are discussed. - Allosteric Enzymes and Receptors - Cooperativity in Protein Folding and Assembly
Reviews in Computational Chemistry, Volume 17
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FRO...
Applied Electrospray Mass Spectrometry
Discussing strategies to determine the structure and machanisms of numerous compound classics, this book covers new chemical and elctrophoretic techniques for rapid sample preconcentration and separation. It summarizes breakthroughs in the theory and instrumentation of electrospray mass spectrometry in pharmaceutical and biomedical applications, provides practical examples for the characterization of peptides, proteins, and glycoproteins, includes applications in proteomics, combinatorial chemistry, and drug characterization. Topics include chemical and electrophoretic techniques for rapid sample preconcentration and separation, screening processes for proteins from libraries of compounds, protein folding and dynamics, and more.
XIVth International Symposium on Medicinal Chemistry
Vaso-occlusive disorders including unstable angina, myocardial infarction, transient ischemic attacks, stroke and peripheral artery disease remain the major sources of morbidity and mortality in western civilization. Platelet activation and resulting platelet aggregation play a major role in the pathogenesis of these thromboembolic diseases. Recognition of the contribution of platelets to the pathophysiology of cardiovascular disease has provided impetus for the continued search for new antiplatelet agents. Hence, over the past two decades many strategies have been evaluated in the search for efficacious mechanisms to reduce platelet function. The medical need for more efficacious antithrombotic drugs and the growing understanding of the role of platelets in vascular injury have catalyzed the extensive evaluation of novel approaches to control platelet function. Along these lines, the volume therefore provides an in-depth assessment of ongoing clinical trials, new and clinically established agents, and other developments in this rapidly developing field.
Fragment-based Drug Discovery
From its origins as a niche technique more than 15 years ago, fragment-based approaches have become a major tool for drug and ligand discovery, often yielding results where other methods have failed. Written by the pioneers in the field, this book provides a comprehensive overview of current methods and applications of fragment-based discovery, as well as an outlook on where the field is headed. The first part discusses basic considerations of when to use fragment-based methods, how to select targets, and how to build libraries in the chemical fragment space. The second part describes established, novel and emerging methods for fragment screening, including empirical as well as computational approaches. Special cases of fragment-based screening, e. g. for complex target systems and for covalent inhibitors are also discussed. The third part presents several case studies from recent and on-going drug discovery projects for a variety of target classes, from kinases and phosphatases to targeting protein-protein interaction and epigenetic targets.
Selected Topics in Mass Spectrometry in the Biomolecular Sciences
Many fundamental aspects of the methods used in mass spectrometry are here presented by outstanding scientists, with reference to very recent developments. The principles and applications of electrospray, ion spray and MALDI ionization technique are presented, together with optimised GC/MS interfacing systems and tools for quantitative analysis. A comprehensive treatment of modern instrumentation for mass analysis and detection is also included. The major part of the book deals with bioanalytical applications to peptides, proteins, oligonucleotides, polysaccharides, lipids and plant metabolites. Several papers are devoted to the evaluation of adduct formation between DNA and carcinogens. Env...
