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<ul> <li>More than 20 years of experience in molecular structure generation, from conceptualization through to applications </li> <li>Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online </li> <li>Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. </li></ul><p>Aims and Scope<br></p><p>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 application

Author

Stefani, Gino (author)

Publisher

De Gruyter Mouton

Published

1995

Language

EN

ISBN

9783110140408