(Per ordre alfabètic del cognom de l'autor)
nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license. Please consult the documentation for more detailed information. nmrshiftdb2 is the continuation of the NMRShiftDB project with additional data and bugfixes and changes in the software.
NMRdb is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals. Includes: NMR Simulator, NMR Resurrector, NMR Assigner and NMR Predictor.
There is a new HTML5 version of NMR Predictor that does not use the Java applet.
NMRPREDICT-Server. És un cul de sac sobre bases de dades i programes de predicció d'espectres de 13C. Per exemple,
ACD/Labs i-Lab. Reduce the need for labor intensive experimental testing and literature searches, by using the online ACD/I-Lab prediction engine to predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. The browser-based I-Lab software also assesses prediction reliability and includes searchable content databases. I-Lab predictions are made using the same advanced algorithms that power our full desktop software suites, giving you the same highly accurate predictions without the need for individual software installations. A site license allows unlimited predictions for all of your organization’s users, while the I-Lab for Intranets API can be implemented on servers behind your own firewalls. How It Works: Predictions are generated from structures, input in a variety of forms. Draw a structure in the I-Lab interface, paste a structure from ACD/ChemSketch, upload a SMILES string, or look up a compound in the built-in dictionary. Select a module to predict the property or spectra of interest, or generate a systematic name or structure for the molecule. Generate a report by saving the results to a PDF. Available prediction modules: Physicochemical Properties, ADME Properties, Toxicity Properties, NMR Spectra and Chemical Shifts Nomenclature. I-Lab is also available for individual users as a credit-based system.
The BioCyc collection of Pathway/Genome Databases (PGDBs) provides an electronic reference source on the genomes and metabolic pathways of sequenced organisms. BioCyc PGDBs are generated by software that predicts the metabolic pathway complements of completely sequenced organisms from their genome sequences. Furthermore, BioCyc PGDBs include the results of a number of other computational inference procedures applied to these genomes, including predictions of which genes code for missing enzymes in metabolic pathways, and predicted operons. The BioCyc website provides a suite of software tools for database searching and visualization, for omics data analysis, and for comparative genomics and comparative pathway questions.
BioCyc contains 2988 databases as of June 11th (version 17.1). The most comprehensive databases are part of Tier 1 Databases and they are required to have received at least one year of literature-based curation by scientists. Currently they are:
Find below a more detailed description of the most relevant databases for biomedical studies.
ExPASy is the SIB Bioinformatics Resource Portal which provides access to scientific databases and software tools (i.e., resources) in different areas of life sciences including proteomics, genomics, phylogeny, systems biology, population genetics, transcriptomics etc. (see Categories in the left menu). On this portal you find resources from many different SIB groups as well as external institutions.
MetaboHunter is a web server application for semi-automatic assignment of 1D NMR spectra of metabolites. MetaboHunter provides tools for metabolite identification based on spectra or peak lists with three different search methods and with possibility for peak drift in a user defined spectral range. The assignment is performed by comparison with two major publically available databases (HMDB, MMCD) of NMR metabolite standard measurements. In this work we present the Web tool with detailed testing of the methods provided in the Supplementary data.