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Molecular Modeling
Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Molecular Modeling
Ideal for beginners, this book explains the basics of modeling in a competent yet easily understandable way. Following complete sections on the modeling of small molecules, protein modeling and chemogenomics, completely worked-out examples show the way to the reader's first modeling experiment. This new, third edition features a new chapter on chemogenomics, reflecting the trend towards 'chemical biology', as well as the protein modeling example being completely rewritten for a better 'feel' of modeling complex biomolecules. The authors are experienced university teachers who regularly hold courses on molecular modeling, making this a tried-and-tested text for teachers. It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and software currently available.
Quantum Medicinal Chemistry
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.
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...
Biological and Medical Data Analysis
This book constitutes the refereed proceedings of the 6th International Symposium on Biological and Medical Data Analysis, ISBMDA 2005, held in Aveiro, Portugal, in November 2005. The 39 revised full papers presented were carefully reviewed and selected for inclusion in the book. The papers are organized in topical sections on medical databases and information systems, data analysis and image processing, knowledge discovery and data mining, statistical methods and tools for biomedical data analysis, decision support systems, collaborative systems in biomedical informatics, as well as computational models, structural analysis, and microarray data analysis in the scope of bioinformatics.
Frances Oldham Kelsey, the FDA, and the Battle Against Thalidomide
In the early 1960s, Dr. Frances Oldham Kelsey of the U.S. Food and Drug Administration became one of the most celebrated women in America when she prevented the deadly sedative thalidomide from entering the U.S. market. Her lifesaving work there became the basis for the FDA's current drug approval protocols. This biography brings to light the efforts and legacy of a pioneering woman in science whose contributions are still influential today.
Collecting Experiments
Databases have revolutionized nearly every aspect of our lives. Information of all sorts is being collected on a massive scale, from Google to Facebook and well beyond. But as the amount of information in databases explodes, we are forced to reassess our ideas about what knowledge is, how it is produced, to whom it belongs, and who can be credited for producing it. Every scientist working today draws on databases to produce scientific knowledge. Databases have become more common than microscopes, voltmeters, and test tubes, and the increasing amount of data has led to major changes in research practices and profound reflections on the proper professional roles of data producers, collectors, ...
Applied Computer-Aided Drug Design: Models and Methods
Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features · Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational ch...
3D QSAR in Drug Design
Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come t...
Drug Design
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