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Drug Design - From Structure and Mode-of-Action to Rational Design Concepts
This English-language textbook, based on the successful German edition 'Wirkstoffdesign', brings the subject of drug design back to the cutting edge of research. The reader learns about new methods in genetic engineering and the expanded range of structural biological methods. Especially in the last 10 years, many complex target structures such as G-protein coupled receptors or ion channels have been elucidated by using these methods. The reader learns how these long-sought complex structures with classical drugs look like and how the therapeutic effect is achieved. This textbook is aimed at students of pharmacy, chemistry and the life sciences, but also at career changers and medicinal chem...
Supramolecular Structure and Function 9
The book is based on International Summer Schools on Biophysics held in Croatia which, contrary to other workshops centered mainly on one topic or technique, has very broad scope providing advanced training in areas related to biophysics. This volume presents papers in the field of biophysics for studying biological phenomena by using physical methods and/or concepts. Its scope should be of interest for students at doctoral or postdoctoral level and to experienced scientists.
Virtual Screening: An Alternative or Complement to High Throughput Screening?
In the next couple of years the human genome will be fully sequenced. This will provide us with the sequence and overall function of all human genes as well as the complete genome for many micro-organisms. Subsequently it is hoped, by means of powerful bioinformatic tools, to determine the gene variants that contribute to various multifactorial diseases and genes that exist in certain infectious agents but not humans. As a consequence, this will allow us to define the most appropriate levels for drug intervention. It can be expected that the number of potential drug targets will increase, possibly by a factor of 10 or more. Nevertheless, sequencing the human genome or, for that matter, the g...
Supramolecular Structure and Function 8
An enormous amount of new knowledge on the molecular basis of various biological phenomena has emerged in the rapidly expanding field of bioscience. Since the frontiers in scientific research are difficult to define‚ the creation of new knowledge depends not only on new methods and concepts but also on interaction with other fields of research. The principles and methods of biophysics should be a rational language for discussion not only between scientists of the different disciplines of natural sciences‚ such as physics‚ mathematics‚ biochemistry‚ molecular biology and biotechnology‚ but also for medicine and social sciences as well. This is the general philosophy behind the org...
Applied Biophysics for Drug Discovery
Applied Biophysics for Drug Discovery is a guide to new techniques and approaches to identifying and characterizing small molecules in early drug discovery. Biophysical methods are reasserting their utility in drug discovery and through a combination of the rise of fragment-based drug discovery and an increased focus on more nuanced characterisation of small molecule binding, these methods are playing an increasing role in discovery campaigns. This text emphasizes practical considerations for selecting and deploying core biophysical method, including but not limited to ITC, SPR, and both ligand-detected and protein-detected NMR. Topics covered include: • Design considerations in biophysica...
From Molecules to Medicines
Proceedings of the NATO Advanced Study Institute on Integrating Crystallography in the Fight Against Terrorism Erice, Italy 29 May-8 June 2008
Multifaceted Roles of Crystallography in Modern Drug Discovery
The present work offers a snapshot of the state-of-the-art of crystallographic, analytical, and computational methods used in modern drug design and development. Topics discussed include: drug design against complex systems (membrane proteins, cell surface receptors, epigenetic targets, and ribosomes); modulation of protein-protein interactions; the impact of small molecule structures in drug discovery and the application of concepts such as molecular geometry, conformation, and flexibility to drug design; methodologies for understanding and characterizing protein states and protein-ligand interactions during the drug design process; and monoclonal antibody therapies. These methods are illus...
Molecular Modeling and Prediction of Bioactivity
Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properti...
Structure Correlation
This book leaves the conventional view of chemical structures far behind: it demonstrates how a wealth of valuable, but hitherto unused information can be extracted from available structural data. For example, a single structure determination does not reveal much about a reaction pathway, but a sufficiently large number of comparable structures does. Finding the 'right' question is as important as is the intelligent use of crystallographic databases. Contributions by F.H. Allen, T.L. Blundell, I.D. Brown, H.B. Bürgi, J.D. Dunitz, L. Leiserowitz and others, authoritatively discuss the structure correlation method as well as illustrative results in detail, covering such apparently unrelated subjects as * Bond strength relations in soldis * Crystal structure prediction * Reaction pathways of organic molecules * Ligand/receptor interactions and enzyme mechanisms This book will be useful to the academic and industrial reader alike. It offers both fundamental aspects and diverse applications of what will surely become a powerful branch of structural chemistry.
3D QSAR in Drug Design
Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules. The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools. Th...
