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Found 29 result(s)

WorldWideMolecularMatrix

WWMM

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The World Wide Molecular Matrix (WWMM) is an electronic repository for unpublished chemical data. WWMM is an open collection of information of small molecules. The "Matrix" in WWMM is influenced by William Gibson's vision of a cyberinfrastructure where all knowledge is accessible. The WWMM is an experiment to see how far this can be taken for chemical compounds. Although much of the information for a given compound has been Openly published, very little is available in Open electronic collections. The WWMM is aimed at catalysing this approach for chemistry and the current collection is made available under the Budapest Open Archive Initiative (http://www.budapestopenaccessinitiative.org/read).

ZINC

CartBlanche

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The ZINC Database contains commercially available compounds for structure based virtual screening. It currently has compounds that can simply be purchased. It is provided in ready-to-dock, 3D formats with molecules represented in biologically relevant forms. It is available in subsets for general screening as well as target-, chemotype- and vendor-focused subsets. ZINC is free for everyone to use and download at the website zinc.docking.org.

STARK-B

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STARK-B is a database of calculated widths and shifts of isolated lines of atoms and ions due to electron and ion collisions. This database is devoted to modeling and spectroscopic diagnostics of stellar atmospheres and envelopes. In addition, it is also devoted to laboratory plasmas, laser equipments and technological plasmas. So, the domain of temperatures and densities covered by the tables is wide and depends on the ionization degree of the considered ion. The temperature can vary from several thousands for neutral atoms to several hundred thousands of Kelvin for highly charged ions. The electron or ion density can vary from 1012 (case of stellar atmospheres) to several 1019cm-3 (some white dwarfs and some laboratory plasmas).

BindingDB

The Binding Database

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BindingDB is a public, web-accessible knowledgebase of measured binding affinities, focusing chiefly on the interactions of proteins considered to be candidate drug-targets with ligands that are small, drug-like molecules. BindingDB supports medicinal chemistry and drug discovery via literature awareness and development of structure-activity relations (SAR and QSAR); validation of computational chemistry and molecular modeling approaches such as docking, scoring and free energy methods; chemical biology and chemical genomics; and basic studies of the physical chemistry of molecular recognition. BindingDB also includes a small collection of host-guest binding data of interest to chemists studying supramolecular systems. The data collection derives from a variety of measurement techniques, including enzyme inhibition and kinetics, isothermal titration calorimetry, NMR, and radioligand and competition assays. BindingDB includes data extracted from the literature and from US Patents by the BindingDB project, selected PubChem confirmatory BioAssays, and ChEMBL entries for which a well defined protein target ("TARGET_TYPE='PROTEIN'") is provided.

Yeast Resource Center

Yeast Resource Center Public Data Repository

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The Yeast Resource Center provides access to data about mass spectrometry, yeast two-hybrid arrays, deconvolution florescence microscopy, protein structure prediction and computational biology. These services are provided to further the goal of a complete understanding of the chemical interactions required for the maintenance and faithful reproduction of a living cell. The observation that the fundamental biological processes of yeast are conserved among all eukaryotes ensures that this knowledge will shape and advance our understanding of living systems.

Coherent X-ray Imaging Data Bank

CXIDB

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Welcome to the Coherent X-ray Imaging Data Bank (CXIDB), a new database which offers scientists from all over the world a unique opportunity to access data from Coherent X-ray Imaging (CXI) experiments. CXIDB is dedicated to further the goal of making data from Coherent X-ray Imaging (CXI) experiments available to all, as well as archiving it.

NIST Energy Levels of Hydrogen and Deuterium

Energy Levels of Hydrogen and Deuterium

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This database provides theoretical values of energy levels of hydrogen and deuterium for principle quantum numbers n = 1 to 200 and all allowed orbital angular momenta l and total angular momenta j. The values are based on current knowledge of the revelant theoretical contributions including relativistic, quantum electrodynamic, recoil, and nuclear size effects.

Atmospheric Chemistry Experiment

ACE

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SCISAT, also known as the Atmospheric Chemistry Experiment (ACE), is a Canadian Space Agency small satellite mission for remote sensing of the Earth's atmosphere using solar occultation. The satellite was launched on 12 August 2003 and continues to function perfectly. The primary mission goal is to improve our understanding of the chemical and dynamical processes that control the distribution of ozone in the stratosphere and upper troposphere, particularly in the Arctic. The high precision and accuracy of solar occultation makes SCISAT useful for monitoring changes in atmospheric composition and the validation of other satellite instruments. The satellite carries two instruments. A high resolution (0.02 cm-¹) infrared Fourier transform spectrometer (FTS) operating from 2 to 13 microns (750-4400 cm-¹) is measuring the vertical distribution of trace gases, particles and temperature. This provides vertical profiles of atmospheric constituents including essentially all of the major species associated with ozone chemistry. Aerosols and clouds are monitored using the extinction of solar radiation at 1.02 and 0.525 microns as measured by two filtered imagers. The vertical resolution of the FTS is about 3-4 km from the cloud tops up to about 150 km. Peter Bernath of the University of Waterloo is the principal investigator. A dual optical spectrograph called MAESTRO (Measurement of Aerosol Extinction in the Stratosphere and Troposphere Retrieved by Occultation) covers the 400-1030 nm spectral region and measures primarily ozone, nitrogen dioxide and aerosol/cloud extinction. It has a vertical resolution of about 1-2 km. Tom McElroy of Environment and Climate Change Canada is the principal investigator. ACE data are freely available from the University of Waterloo website. SCISAT was designated an ESA Third Party Mission in 2005. ACE data are freely available through an ESA portal.

The Cambridge Structural Database

CSD

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Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing the results of over one million x-ray and neutron diffraction analyses this unique database of accurate 3D structures has become an essential resource to scientists around the world. The CSD records bibliographic, chemical and crystallographic information for:organic molecules, metal-organic compounds whose 3D structures have been determined using X-ray diffraction, neutron diffraction. The CSD records results of: single crystal studies, powder diffraction studies which yield 3D atomic coordinate data for at least all non-H atoms. In some cases the CCDC is unable to obtain coordinates, and incomplete entries are archived to the CSD. The CSD includes crystal structure data arising from: publications in the open literature and Private Communications to the CSD (via direct data deposition). The CSD contains directly deposited data that are not available anywhere else, known as CSD Communications.

X-Ray Database

X-ray interactions with matter

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The primary interaction of low-energy x rays within matter, viz. photoabsorption and coherent scattering, have been described for photon energies outside the absorption threshold regions. These tables are based on a compilation of the available experimental measurements and theoretical calculations. For many elements there is little or no published data and in such cases it was necessary to rely on theoretical calculations and interpolations across Z. In order to improve the accuracy in the future considerably more experimental measurements are needed.

Nucastrodata.org

Computational Infrastructure for Nuclear Astrophysics

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N U C A S T R O D A T A . O R G is your WWW resource for utilizing nuclear information in studies of astrophysical systems. This site hyperlinks all online nuclear astrophysics datasets, hosts the Computational Infrastructure for Nuclear Astrophysics, and provides a mechnanism for researchers to share files online. We created the first online "cloud computing" system for nuclear astrophysics, a virtual pipeline that enables results from the nuclear laboratory to be rapidly incorporated into astrophysical simulations. This system, the Computational Infrastructure for Nuclear Astrophysics or CINA, came online at nucastrodata.org

NIST Atomic Spectra Database

ASD

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The Atomic Spectra Database (ASD) contains data for radiative transitions and energy levels in atoms and atomic ions. Data are included for observed transitions and energy levels of most of the known chemical elements. ASD contains data on spectral lines with wavelengths from about 0.2 Å (ångströms) to 60 m (meters). For many lines, ASD includes radiative transition probabilities. The energy level data include the ground states and ionization energies for all spectra. Except where noted, the data have been critically evaluated by NIST. For most spectra, wavelengths, transition probabilities, relative intensities, and energy levels are integrated, so that all the available information for a given transition is incorporated under a single listing. For classified lines, in addition to the observed wavelength, ASD includes the Ritz wavelength, which is the wavelength derived from the energy levels. The Ritz wavelengths are usually more precise than the observed ones. Line lists containing classified lines can be ordered by either multiplet (for a given spectrum) or wavelength. For some spectra, ASD includes lists of prominent lines with wavelengths and relative intensities but without energy-level classifications.

Nuclear Data Services

NDS

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Nuclear Data Services contains atomic, molecular and nuclear data sets for the development and maintenance of nuclear technologies. It includes energy-dependent reaction probabilities (cross sections), the energy and angular distributions of reaction products for many combinations of target and projectile, and the atomic and nuclear properties of excited states, and their radioactive decay data. Their main concern is providing data required to design a modern nuclear reactor for electricity production. Approximately 11.5 million nuclear data points have been measured and compiled into computerized form.

NCBI BioSystems Database

NCBI BioSystems

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<<<!!!<<< The NCBI BioSystems Database will be retired in March 2022. >>>!!!>>> This retirement includes the representation of BioSystems records in the NCBI Entrez system and viewers of BioSystems content. NCBI now provides metabolic pathway and other biosystems data through the regularly updated PubChem Pathways resource (https://pubchemdocs.ncbi.nlm.nih.gov/pathways) that offers a fresh, extended, and more modern interface.

CaltechLabNotes

California Institute of Technology LabNotes

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Lab Notes Online presents historic scientific data from the Caltech Archives' collections in digital facsimile. Beginning in the fall of 2008, the first publication in the series is Robert A. Millikan's notebooks for his oil drop experiments to measure the charge of the electron, dating from October 1911 to April 1912. Other laboratory, field, or research notes will be added to the archive over time.

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.

ELI ERIC Open Data Repository

Extreme Light Infrastructure

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The Extreme Light Infrastructure (ELI) is the world's most advanced laser-based research infrastructure. The ELI Facilities provide access to a broad range of world-class high-power, high repetition-rate laser systems and secondary sources. This enables cutting-edge research and new regimes of high intensity physics in physical, chemical, medical, and materials sciences.

Metlin

The original and most comprehensive MS/MS metabolite database

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METLIN represents the largest MS/MS collection of data with the database generated at multiple collision energies and in positive and negative ionization modes. The data is generated on multiple instrument types including SCIEX, Agilent, Bruker and Waters QTOF mass spectrometers.

NMRshiftDB

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nmrshiftdb 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.

Morph·D·Base

MorphDBase

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Morph·D·Base has been developed to serve scientific research and education. It provides a platform for storing the detailed documentation of all material, methods, procedures, and concepts applied, together with the specific parameters, values, techniques, and instruments used during morphological data production. In other words, it's purpose is to provide a publicly available resource for recording and documenting morphological metadata. Moreover, it is also a repository for different types of media files that can be uploaded in order to serve as support and empirical substantiation of the results of morphological investigations. Our long-term perspective with Morph·D·Base is to provide an instrument that will enable a highly formalized and standardized way of generating morphological descriptions using a morphological ontology that will be based on the web ontology language (OWL - http://www.w3.org/TR/owl-features/). This, however, represents a project that is still in development.

ChEMBL

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ChEMBL is a database of bioactive drug-like small molecules, it contains 2-D structures, calculated properties (e.g. logP, Molecular Weight, Lipinski Parameters, etc.) and abstracted bioactivities (e.g. binding constants, pharmacology and ADMET data). The data is abstracted and curated from the primary scientific literature, and cover a significant fraction of the SAR and discovery of modern drugs We attempt to normalise the bioactivities into a uniform set of end-points and units where possible, and also to tag the links between a molecular target and a published assay with a set of varying confidence levels. Additional data on clinical progress of compounds is being integrated into ChEMBL at the current time.

CERN Open Data

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The CERN Open Data portal is the access point to a growing range of data produced through the research performed at CERN. It disseminates the preserved output from various research activities, including accompanying software and documentation which is needed to understand and analyze the data being shared.

UCSD Metabolomics Workbench

Metabolomics Workbench

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With the creation of the Metabolomics Data Repository managed by Data Repository and Coordination Center (DRCC), the NIH acknowledges the importance of data sharing for metabolomics. Metabolomics represents the systematic study of low molecular weight molecules found in a biological sample, providing a "snapshot" of the current and actual state of the cell or organism at a specific point in time. Thus, the metabolome represents the functional activity of biological systems. As with other ‘omics’, metabolites are conserved across animals, plants and microbial species, facilitating the extrapolation of research findings in laboratory animals to humans. Common technologies for measuring the metabolome include mass spectrometry (MS) and nuclear magnetic resonance spectroscopy (NMR), which can measure hundreds to thousands of unique chemical entities. Data sharing in metabolomics will include primary raw data and the biological and analytical meta-data necessary to interpret these data. Through cooperation between investigators, metabolomics laboratories and data coordinating centers, these data sets should provide a rich resource for the research community to enhance preclinical, clinical and translational research.

OpenKIM

Knowledgebase of Interatomic Models

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OpenKIM is an online suite of open source tools for molecular simulation of materials. These tools help to make molecular simulation more accessible and more reliable. Within OpenKIM, you will find an online resource for standardized testing and long-term warehousing of interatomic models and data, and an application programming interface (API) standard for coupling atomistic simulation codes and interatomic potential subroutines.

Nuclear Receptor Signaling Atlas

NURSA Hub

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>>> !!! the repository is offline !!! <<< More information see: https://dknet.org/about/NURSA_Archive All NURSA-biocurated transcriptomic datasets have been preserved for data mining in SPP through an enhanced and expanded version of Transcriptomine named Ominer. To access these datasets, dkNET provides users with the information of 527 transcriptomic datasets that contain data related to nuclear receptors and nuclear receptor coregulators in the NURSA Datasets table view and redirects users to the current SPP dataset page. Once users find the specific dataset of research interest, users can download the dataset by clicking DOI and then clicking the Download Dataset button at the Signaling Pathways Project webpage. See https://www.re3data.org/repository/r3d100013650