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Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
R&D Chemicals - Free compound search by chemical name, CAS Number, structure and substructure See also: PubChem , Entrez , PubMed , GenBank , Chemical database , CAS Registry Number , List of inorganic compounds , List of organic compounds , List of biomolecules , List of minerals , Inorganic compounds by element , Dictionary of chemical ...
IGDB (Internet Games Database) IMDb (Internet Movie Database) INDUCKS; IndexMaster; Informit (database) Inorganic Crystal Structure Database; Interment.net
ChemSpider served as the chemical compound repository as part of the Open PHACTS project, an Innovative Medicines Initiative. Open PHACTS developed to open standards, with an open access, semantic web approach to address bottlenecks in small molecule drug discovery - disparate information sources, lack of standards and information overload.
It also provides capacities for online data visualization, sharing, and publishing. METLIN Database and Technology Platform Proprietary: Tandem mass spectrometry (MS/MS) database of over 930,000 (as of December 2023) [59] metabolites and other molecular entities, generated from high resolution quadrupole time-of-flight tandem mass spectrometry ...
For example, a chemical database might store a molecule with stereochemistry unspecified, whereas a chemical registry system requires the registrar to specify whether the stereo configuration is unknown, a specific (known) mixture, or racemic. Each of these would be considered a different record in a chemical registry system.
Substructure search is used to retrieve from a database of chemicals those which contain the pattern of atoms and bonds specified by a user. It is implemented using a specialist type of query language and in real-world applications the search may be further constrained using logical operators on additional data held in the database.