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This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact

Science: general issues --- marine microorganisms --- natural products --- structural elucidation --- biological activities --- structure-activity relationships

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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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Spectrophotometry. --- Chemistry, Organic. --- Spectrum Analysis. --- 543.4 --- 547.06 --- Chemistry, Organic --- Spectrum analysis --- #WSCH:AAS1 --- 543.42 --- 547 --- NMR nuclear magnetic resonance --- analytische chemie (scheikunde) --- infrarood spectroscopie --- massaspectroscopie --- organische chemie --- spectroscopie --- ultraviolet spectroscopie --- Organische chemie: spectrometrie --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectroscopy --- Chemistry, Analytic --- Interferometry --- Optics --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Organic chemistry --- Chemistry --- 547.06 Organic chemistry--?.06 --- Organic chemistry--?.06 --- 543.4 Optical methods of analysis --- Optical methods of analysis --- Spectrometry --- Organic Chemistry --- Qualitative --- Organic spectroscopy --- Chemistry. Physical methods --- IR --- MS --- NMR --- Raman --- Structure elucidation --- VIS --- Chemistry. Physical methods. --- IR. --- MS. --- Mass spectroscopy. --- NMR. --- Raman. --- Structure elucidation. --- UV. --- VIS. --- Spectrophotometry --- Spectrum Analysis --- fysicochemie --- Spectrum analysis. --- Chimie organique --- Analyse spectrale --- Chemistry. --- Physical sciences --- Monograph --- Analytical chemistry --- ORGANIC COMPOUNDS --- ULTRAVIOLET AND VISIBLE SPECTRA --- INFRARED SPECTRA --- NUCLEAR MAGNETIC RESONANCE --- MASS SPECTRA --- PROPERTIES

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The search for bioactive secondary metabolites from marine organisms has been an active area of research since the 1950s. The distinct biodiversity of the marine environment has afforded a vast array of unique secondary metabolites, many of which possess potent biological activities. This Special Issue of Marine Drugs will highlight recent bioactive marine natural product studies conducted by southern hemisphere scientists on an array of marine organisms.

Medicine --- Sinularia --- Alcyoniidae --- anticancer activity --- lobane --- cembrane --- diterpene --- conotoxins --- ShK toxin --- ion channels --- docking --- molecular dynamics --- potential of mean force --- free energy perturbation --- bioactivity --- biosynthesis --- brominated secondary metabolites --- choline ester --- indole --- sea cucumber --- viscera --- saponins --- mass spectrometry --- MALDI --- ESI --- HPCPC --- triterpene glycosides --- structure elucidation --- bioactive compounds --- marine invertebrate --- Echinodermata --- holothurian --- Cnemidocarpa stolonifera --- taurine amide --- PC3 cell line --- immunofluorescence assay --- thiaplidiaquinone --- Aplidium --- ascidian --- thiazinoquinone --- apoptosis --- Jurkat --- cytotoxicity --- malaria --- farnesyltransferase --- synthesis --- thiaplakortone --- regioisomer --- tricyclic --- natural product scaffold --- X-ray --- crystal --- Plasmodium falciparum --- antiplasmodial --- cephalostatin --- mandelalide --- methicillin resistant Staphylococcus aureus --- MRSA PK --- bisindole alkaloids --- salternamide A (SA) --- HIF-1α --- PI3K/Akt/mTOR --- p42/p44 MAPK --- STAT3 --- cell death

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The search for bioactive secondary metabolites from marine organisms has been an active area of research since the 1950s. The distinct biodiversity of the marine environment has afforded a vast array of unique secondary metabolites, many of which possess potent biological activities. This Special Issue of Marine Drugs will highlight recent bioactive marine natural product studies conducted by southern hemisphere scientists on an array of marine organisms.

Sinularia --- Alcyoniidae --- anticancer activity --- lobane --- cembrane --- diterpene --- conotoxins --- ShK toxin --- ion channels --- docking --- molecular dynamics --- potential of mean force --- free energy perturbation --- bioactivity --- biosynthesis --- brominated secondary metabolites --- choline ester --- indole --- sea cucumber --- viscera --- saponins --- mass spectrometry --- MALDI --- ESI --- HPCPC --- triterpene glycosides --- structure elucidation --- bioactive compounds --- marine invertebrate --- Echinodermata --- holothurian --- Cnemidocarpa stolonifera --- taurine amide --- PC3 cell line --- immunofluorescence assay --- thiaplidiaquinone --- Aplidium --- ascidian --- thiazinoquinone --- apoptosis --- Jurkat --- cytotoxicity --- malaria --- farnesyltransferase --- synthesis --- thiaplakortone --- regioisomer --- tricyclic --- natural product scaffold --- X-ray --- crystal --- Plasmodium falciparum --- antiplasmodial --- cephalostatin --- mandelalide --- methicillin resistant Staphylococcus aureus --- MRSA PK --- bisindole alkaloids --- salternamide A (SA) --- HIF-1α --- PI3K/Akt/mTOR --- p42/p44 MAPK --- STAT3 --- cell death