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Found 5 result(s)

NIST XCOM

XCOM

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A web database is provided which can be used to calculate photon cross sections for scattering, photoelectric absorption and pair production, as well as total attenuation coefficients, for any element, compound or mixture (Z ≤ 100), at energies from 1 keV to 100 GeV.

PubChem

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Pubchem contains 3 databases. 1. PubChem BioAssay: The PubChem BioAssay Database contains bioactivity screens of chemical substances described in PubChem Substance. It provides searchable descriptions of each bioassay, including descriptions of the conditions and readouts specific to that screening procedure. 2. PubChem Compound: The PubChem Compound Database contains validated chemical depiction information provided to describe substances in PubChem Substance. Structures stored within PubChem Compounds are pre-clustered and cross-referenced by identity and similarity groups. 3. PubChem Substance. The PubChem Substance Database contains descriptions of samples, from a variety of sources, and links to biological screening results that are available in PubChem BioAssay. If the chemical contents of a sample are known, the description includes links to PubChem Compound.

Reactome

a curated pathway database

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Reactome is a manually curated, peer-reviewed pathway database, annotated by expert biologists and cross-referenced to bioinformatics databases. Its aim is to share information in the visual representations of biological pathways in a computationally accessible format. Pathway annotations are authored by expert biologists, in collaboration with Reactome editorial staff and cross-referenced to many bioinformatics databases. These include NCBI Gene, Ensembl and UniProt databases, the UCSC and HapMap Genome Browsers, the KEGG Compound and ChEBI small molecule databases, PubMed, and Gene Ontology.

Crystallography Open Database

COD

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Including data and software from CrystalEye is this a open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. At present, this is the most comprehensive open resource for small molecule structures, freely available to all scientists in Lithuania and worldwide. Including data and software from CrystalEye, developed by Nick Day at the department of Chemistry, the University of Cambridge under supervision of Peter Murray-Rust.

mzCloud

Advanced mass spectral database

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mzCloud is an extensively curated database of high-resolution tandem mass spectra that are arranged into spectral trees. MS/MS and multi-stage MSn spectra were acquired at various collision energies, precursor m/z, and isolation widths using Collision-induced dissociation (CID) and Higher-energy collisional dissociation (HCD). Each raw mass spectrum was filtered and recalibrated giving rise to additional filtered and recalibrated spectral trees that are fully searchable. Besides the experimental and processed data, each database record contains the compound name with synonyms, the chemical structure, computationally and manually annotated fragments (peaks), identified adducts and multiply charged ions, molecular formulas, predicted precursor structures, detailed experimental information, peak accuracies, mass resolution, InChi, InChiKey, and other identifiers. mzCloud is a fully searchable library that allows spectra searches, tree searches, structure and substructure searches, monoisotopic mass searches, peak (m/z) searches, precursor searches, and name searches. mzCloud is free and available for public use online.