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Mestrenova remove artifacts center
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CSEARCH-STEREO: A new generation of NMR database systems allowing three-dimensional spectrum prediction. Schutz V, Purtuc V, Felsinger S, Robien W. Cambridge, UK: Royal Society of Chemistry. Recent advances in chemical information II. Chemical Information Processing in Structure Elucidation. Munk ME, Velu VK, Madison MS, Robb EW, Baderstscher M, Christie BD, et al. Principle for exhaustive enumeration of unique structures consistent with structural information. GENOA: a computer program for structure elucidation utilizing overlapping and alternative substructures. Applications of artificial intelligence for chemical inference. Carhart RE, Smith DH, Gray NA, Nourse JG, Djerassi C.

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An approach to automated partial structure expansion. Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy. Will M, Fachinger W, Richert JR Fully automated structure elucidation - A spectroscopist’s dream comes true. Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets. Simpson AJ, Lefebvre B, Moser A, Williams AJ, Larin N, Kvasha M, et al. Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry. The impact of available experimental data on the prediction of 1H NMR chemical shifts by neural networks. structure-based predictions of 1H NMR chemical shifts using feed-forward neural networks. Prediction of 1H NMR chemical shifts using neural networks. Aires-de-Souza J, Hemmer MC, Gasteiger J. Cambridge, U.K: Royal Society of Chemistry, 2012. Contemporary computer-assisted approaches to molecular structure elucidation. Automated spectrum simulation methods for carbon-13 nuclear magnetic resonance spectroscopy based on database retrieval and model-building strategies. Simulation of 13C nuclear magnetic resonance spectra of tetrahydropyrans using regression analysis and neural networks. The CSEARCH-NMR data base approach to solve frequent questions concerning substituent effects on 13C NMR chemical shifts. Expectation ranges of 13C NMR chemical shifts. Carbon-13 nuclear magnetic resonance spectrum simulation.

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Jurs PC, Ball JL, Anker LS, Friedman TL. A computer program for the prediction of 13C-NMR chemical shifts of organic compounds. A minicomputer program based on additivity rules for the estimation of 13c-nmr chemical shifts. The computational support of scientific discovery.

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Software for nuclear magnetic resonance spectroscopy.

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Dereplication strategies in natural product research: how many tools and methodologies behind the same concept? Phytochem Rev. The re-emergence of natural products for drug discovery in the genomics era. Natural products in drug discovery and development. The authors acknowledge Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) grants #2013/07600-3 (CIBFar-CEPID), #2014/50926-0 (INCT BioNat CNPq/FAPESP), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Termo de Execução Descentralizado Arbocontrol #74/2016 for grant support and research fellowships.











Mestrenova remove artifacts center