Content databases

BioFrontier/P450 Metabolism content database www.fqspl.com.pl... 

GeneGo s Systems Reconstruction technology connects OMICs and other experimental data to underlying cellular pathways in a way that allows biologists to link a particular disease condition with individual variations in sequence, gene and protein expression levels, proteomics content and metabolite composition. This technology has been implemented into a proprietary computational platform of content databases, analytical tools and algorithms. 

The ACD/NNMR version 8 content database contains >8300 chemical structures (>21,000 N chemical shifts). These data have been culled from the literature and checked for quality according to a number of stringent criteria prior to adding to the database. The chemical shift reference is homogenized during the process such that all shifts are relative to one reference. A record includes the chemical structure, the original literature reference, the N chemical shift(s) and, where available, associated heteronuclear coupling constants. These data can be searched by structure, substructure. 

Access to a database of chemical structures and associated spectral parameters can accelerate the process of identifying an unknown. This is especially true when the data are utiHzed to produce NMR prediction algorithms and these are now available for a number of nuclei, most commonly and but also including P and F. Electronic content databases of N data are available from a number of sources [26—28], and the largest and most up-to-date source of data is associated with the ACD/NNMR predictor program, presently used in the laboratory of one of the authors (G. E. M.). 

The latest form of the ACD/NNMR version 2012 content database contains 9,780 chemical structures associated with over 22,000 N chemical shifts. Data continue to be extracted from the hterature on an ongoing basis and are checked according to a nrunher of stringent criteria. An individual compound record includes the chemical structure, ordinal hterature reference, one or more N chemical shifts, and, where available, associated heteronuclear-couphng constants. The latter data are, unfortunately, only infrequendy measured for N. These data can be searched hy diflerent parameters including structure, substructure, and chemical shift. This... 

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