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More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.

Cheminformatics. --- Chemistry --- Mathematics. --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Information science --- Data processing

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Cheminformatics. --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Chemistry --- Information science --- Computational chemistry --- Data processing

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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 to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

Chemistry. --- Chemoinformatics. --- Computer Applications in Chemistry. --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Chemistry --- Information science --- Computational chemistry --- Data processing

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Bioinformatics. --- Cheminformatics. --- Computational biology. --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Chemistry --- Information science --- Computational chemistry --- Bio-informatics --- Biological informatics --- Biology --- Computational biology --- Systems biology --- Data processing --- Computational biology series

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InMarch2005about40scientistsfromEurope,JapanandtheUScametogether the second time to discuss ways to achieve sustained performance on superc- puters in the range of Tera?ops. The workshop held at the High Performance Computing Center Stuttgart (HLRS) was the second of this kind. The ?rst one had been held in May 2004. At both workshops hardware and software issues were presented and applications were discussed that have the potential to scale and achieve a very high level of sustained performance. The workshops are part of a collaboration formed to bring to life a concept that was developed in 2000 at HLRS and called the “Tera?op Workbench”. The purpose of the collaboration into which HLRS and NEC entered in 2004 was to turn this concept into a real tool for scientists and engineers. Two main goals were set out by both partners: • To show for a variety of applications from di?erent ?elds that a sustained level of performance in the range of several Tera?ops is possible. • To show that di?erent platforms (vector based systems, cluster systems) can be coupled to create a hybrid supercomputer system from which applications can harness an even higher level of sustained performance.

High performance computing --- Vector processing (Computer science) --- Processing, Vector (Computer science) --- Electronic data processing --- Computer science. --- Chemistry. --- Computational Science and Engineering. --- Computer Applications in Chemistry. --- Processor Architectures. --- Numerical and Computational Physics, Simulation. --- Physical sciences --- Informatics --- Science --- Computer mathematics. --- Chemoinformatics. --- Microprocessors. --- Physics. --- Natural philosophy --- Philosophy, Natural --- Dynamics --- Minicomputers --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Chemistry --- Information science --- Computational chemistry --- Computer mathematics --- Mathematics --- Data processing