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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. --- Chemoinformatics. --- Combinatorial Chemistry. --- Mass Spectra Classification. --- Mass Spectrometry. --- Mathematical Chemistry. --- Molecular Descriptor. --- Molecular Graph. --- Molecular Structure Elucidation. --- Molecular Structure Generation. --- Quantitative Structure-Property Relationship.

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Heterocyclic Compounds --- Quantitative Structure-Activity Relationship. --- Drug Design. --- Models, Molecular. --- Pharmaceutical Preparations --- QSAR (Biochemistry) --- Drugs --- Relations structure-activité quantitatives (Biochimie) --- Médicaments --- chemistry. --- Design. --- Conception --- Chemistry. --- Chemistry, Organic. --- Biochemistry. --- Organic Chemistry. --- Medicinal Chemistry. --- Computer Applications in Chemistry. --- Biochemistry, general. --- Heterocyclic compounds --- Drug Design --- Quantitative Structure-Activity Relationship --- Models, Molecular --- Models, Theoretical --- Chemicals and Drugs --- Structure-Activity Relationship --- Drug Discovery --- Chemistry, Pharmaceutical --- Investigative Techniques --- Biochemical Phenomena --- Pharmacological Phenomena --- Chemistry --- Analytical, Diagnostic and Therapeutic Techniques and Equipment --- Chemical Phenomena --- Physiological Phenomena --- Pharmacology --- Phenomena and Processes --- Biological Science Disciplines --- Natural Science Disciplines --- Disciplines and Occupations --- Pharmacy, Therapeutics, & Pharmacology --- Biochemistry --- Health & Biological Sciences --- Physical Sciences & Mathematics --- Design --- Structure-activity relationships --- Organic chemistry --- Pharmacologies --- Physiological Concepts --- Physiological Phenomenon --- Physiological Process --- Physiological Processes --- Concept, Physiological --- Concepts, Physiological --- Phenomena, Physiological --- Phenomenas, Physiological --- Phenomenon, Physiological --- Physiological Concept --- Process, Physiological --- Processes, Physiological --- Chemical Phenomenon --- Chemical Process --- Physical Chemistry Phenomena --- Physical Chemistry Process --- Physicochemical Phenomenon --- Physicochemical Process --- Chemical Concepts --- Chemical Processes --- Physical Chemistry Concepts --- Physical Chemistry Processes --- Physicochemical Concepts --- Physicochemical Phenomena --- Physicochemical Processes --- Chemical Concept --- Chemistry Process, Physical --- Chemistry Processes, Physical --- Concept, Chemical --- Concept, Physical Chemistry --- Concept, Physicochemical --- Concepts, Chemical --- Concepts, Physical Chemistry --- Concepts, Physicochemical --- Phenomena, Chemical --- Phenomena, Physical Chemistry --- Phenomena, Physicochemical --- Phenomenon, Chemical --- Phenomenon, Physicochemical --- Physical Chemistry Concept --- Physicochemical Concept --- Process, Chemical --- Process, Physical Chemistry --- Process, Physicochemical --- Processes, Chemical --- Processes, Physical Chemistry --- Processes, Physicochemical --- Pharmacologic Phenomena --- Pharmacologic Phenomenon --- Pharmacologic Process --- Pharmacological Concepts --- Pharmacological Phenomenon --- Pharmacologic Processes --- Pharmacological Processes --- Concept, Pharmacological --- Concepts, Pharmacological --- Pharmacological Concept --- Phenomena, Pharmacologic --- Phenomena, Pharmacological --- Phenomenon, Pharmacologic --- Phenomenon, Pharmacological --- Process, Pharmacologic --- Processes, Pharmacologic --- Processes, Pharmacological --- Biochemical Concepts --- Biochemical Phenomenon --- Biochemical Process --- Phenomena, Biochemical --- Biochemical Processes --- Biochemical Concept --- Concept, Biochemical --- Concepts, Biochemical --- Phenomenon, Biochemical --- Process, Biochemical --- Processes, Biochemical --- Investigative Technics --- Investigative Technic --- Investigative Technique --- Technic, Investigative --- Technics, Investigative --- Technique, Investigative --- Techniques, Investigative --- Chemistry, Pharmaceutic --- Pharmaceutic Chemistry --- Pharmaceutical Chemistry --- Medicinal Chemistry --- Chemistry, Medicinal --- Drug Prospecting --- Discovery, Drug --- Prospecting, Drug --- Relationship, Structure-Activity --- Relationships, Structure-Activity --- Structure Activity Relationship --- Structure-Activity Relationships --- Experimental Model --- Experimental Models --- Mathematical Model --- Model, Experimental --- Models (Theoretical) --- Models, Experimental --- Models, Theoretic --- Theoretical Study --- Mathematical Models --- Model (Theoretical) --- Model, Mathematical --- Model, Theoretical --- Models, Mathematical --- Studies, Theoretical --- Study, Theoretical --- Theoretical Model --- Theoretical Models --- Theoretical Studies --- Molecular Models --- Model, Molecular --- Molecular Model --- 3D-QSAR --- QSAR --- QSPR Modeling --- Quantitative Structure Property Relationship --- Structure Activity Relationship, Quantitative --- 3D QSAR --- 3D-QSARs --- Modeling, QSPR --- Quantitative Structure Activity Relationship --- Quantitative Structure-Activity Relationships --- Relationship, Quantitative Structure-Activity --- Relationships, Quantitative Structure-Activity --- Structure-Activity Relationship, Quantitative --- Structure-Activity Relationships, Quantitative --- Pharmaceutic Preparations --- Pharmaceutical Products --- Preparations, Pharmaceutical --- Preparations, Pharmaceutic --- Products, Pharmaceutical --- Drug Modeling --- Design, Drug --- Designs, Drug --- Drug Designs --- Drug Modelings --- Modeling, Drug --- Modelings, Drug --- Compounds, Heterocyclic --- Cycloids, Mixed (Chemistry) --- Heteroatomic compounds --- Heterocycles --- Mixed cycloids (Chemistry) --- Structure-activity relationship (Pharmacology) --- Quantitative structure-activity relationships (Biochemistry) --- Biological chemistry --- Chemical composition of organisms --- Organisms --- Physiological chemistry --- Natural Sciences --- Physical Sciences --- Discipline, Natural Science --- Disciplines, Natural Science --- Natural Science --- Natural Science Discipline --- Physical Science --- Science, Natural --- Science, Physical --- Sciences, Natural --- Sciences, Physical --- Biologic Sciences --- Biological Science --- Science, Biological --- Sciences, Biological --- Biological Sciences --- Life Sciences --- Biologic Science --- Biological Science Discipline --- Discipline, Biological Science --- Disciplines, Biological Science --- Life Science --- Science Discipline, Biological --- Science Disciplines, Biological --- Science, Biologic --- Science, Life --- Sciences, Biologic --- Sciences, Life --- pharmacology --- Composition --- Organic chemistry. --- Chemoinformatics. --- Medicinal chemistry. --- Physical sciences --- Biology --- Medical sciences --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Information science --- Computational chemistry --- Chemistry, Medical and pharmaceutical --- Drug chemistry --- Medical chemistry --- Medicinal chemistry --- Pharmacochemistry --- Data processing