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Found 22 result(s)
Here you will find a collection of atomic microstructures that have been built by the atomic modeling community. Feel free to download any of these and use them in your own scientific explorations.The focus of this cyberinfrastructure is to advance the field of atomic-scale modeling of materials by acting as a forum for disseminating new atomistic scale methodologies, educating non-experts and the next generation of computational materials scientists, and serving as a bridge between the atomistic and complementary (electronic structure, mesoscale) modeling communities.
BindingDB is a public, web-accessible database 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 by the BindingDB project, selected PubChem confirmatory BioAssays, and ChEMBL entries for which a well defined protein target ("TARGET_TYPE='PROTEIN'") is provided. Data extracted by BindingDB typically includes more details regarding experimental conditions, etc
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.
The ZINC Database contains commercially available compounds for structure based virtual screening. It currently has about 21 million 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.
AMCSD is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation. You may search by a mineral of your choice, or choose a mineral from a complete list to help aid your research.
TOXNET (TOXicology Data NETwork) is a group of databases covering chemicals and drugs, diseases and the environment, environmental health, occupational safety and health, poisoning, risk assessment and regulations, and toxicology. Information in the TOXNET databases covers: Toxicology data: CCRIS (Chemical Carcinogenesis Research Information System), CPDB (Carcinogenic Potency Database), CTD (Comparative Toxicogenomics Database), GENE-TOX (Genetic Toxicology), HSDB® (Hazardous Substances Data Bank), Haz-Map®, Household Products Database, IRIS (Integrated Risk Information System), ITER (International Toxicity Estimates for Risk), LactMed® (Drugs and Lactation), TRI (Toxics Release Inventory), TOXMAP®, ; Chemical nomenclature: ChemIDplus; Toxicology literature: TOXLINE®, DART® (Developmental and Reproductive Toxicology Database).
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.
The repository is no longer available. >>>!!!<<<2019-02-19; Wikispaces was founded in 2005 and has since been used by educators, companies and individuals across the globe. Unfortunately, the time has come where we have had to make the difficult business decision to end the Wikispaces service.
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.
The Emissions Database for Global Atmospheric Research (EDGAR) provides independent estimates of the global anthropogenic emissions and emission trends, based on publicly available statistics, for the atmospheric modeling community as well as for policy makers. This scientific independent emission inventory is characterized by a coherent world historical trend from 1970 to year x-3, including emissions of all greenhouse gases, air pollutants and aerosols. Data are presented for all countries, with emissions provided per main source category, and spatially allocated on a 0.1x0.1 grid over the globe.
PDBj (Protein Data Bank Japan) provides a centralized PDB archive of macromolecular structures, integrated tools for data retrieval, visualization, and functional characterization. PDBj is supported by JST-NBDC and Osaka University.
The Protein Data Bank (PDB) is an archive of experimentally determined three-dimensional structures of biological macromolecules that serves a global community of researchers, educators, and students. The data contained in the archive include atomic coordinates, crystallographic structure factors and NMR experimental data. Aside from coordinates, each deposition also includes the names of molecules, primary and secondary structure information, sequence database references, where appropriate, and ligand and biological assembly information, details about data collection and structure solution, and bibliographic citations. The Worldwide Protein Data Bank (wwPDB) consists of organizations that act as deposition, data processing and distribution centers for PDB data. Members are: RCSB PDB (USA), PDBe (Europe) and PDBj (Japan), and BMRB (USA). The wwPDB's mission is to maintain a single PDB archive of macromolecular structural data that is freely and publicly available to the global community.
CCRIS contains over 9,000 chemical records with carcinogenicity, mutagenicity, tumor promotion, and tumor inhibition test results. Data are derived from studies cited in primary journals, current awareness tools, NCI reports, and other special sources. Test results have been reviewed by experts in carcinogenesis and mutagenesis. >CCRIS provides historical information from the years 1985 - 2011. It is no longer updated.< CCRIS is accessible, free of charge, via TOXNET at: https://toxnet/nlm.nih.gov
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The SABIO-RK is a web-based application based on the SABIO relational database that contains information about biochemical reactions, their kinetic equations with their parameters, and the experimental conditions under which these parameters were measured. It aims to support modellers in the setting-up of models of biochemical networks, but it is also useful for experimentalists or researchers with interest in biochemical reactions and their kinetics. All the data are manually curated and annotated by biological experts, supported by automated consistency checks.
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.
The aim of the EPPO Global Database is to provide in a single portal for all pest-specific information that has been produced or collected by EPPO. The full database is available via the Internet, but when no Internet connection is available a subset of the database called ‘EPPO GD Desktop’ can be run as a software (now replacing PQR).
Rhea is a freely available and comprehensive resource of expert-curated biochemical reactions. It has been designed to provide a non-redundant set of chemical transformations for applications such as the functional annotation of enzymes, pathway inference and metabolic network reconstruction. There are three types of reaction participants (reactants and products): Small molecules, Rhea polymers, Generic compounds. All three types of reaction participants are linked to the ChEBI database (Chemical Entities of Biological Interest) which provides detailed information about structure, formula and charge. Rhea provides built-in validations that ensure both mass and charge balance of the reactions. We have populated the database with the reactions found in the enzyme classification (i.e. in the IntEnz and ENZYME databases), extending it with additional known reactions of biological interest. While the main focus of Rhea is enzyme-catalysed reactions, other biochemical reactions (including those that are often termed "spontaneous") also are included.
The Comparative RNA Web (CRW) Site disseminates information about RNA structure and evolution that has been determined using comparative sequence analysis. We present both raw (sequences, structure models, metadata) and processed (analyses, evolution, accuracy) data, organized into four main sections.
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.
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).
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Store.Synchrotron is a fully functional, cloud computing based solution to raw X-ray data archival and dissemination at the Australian Synchrotron, largest stand-alone piece of scientific infrastructure in the southern hemisphere. Store.Synchrotron represents the logical extension of a long-standing effort in the macromolecular crystallography community to ensure that satisfactory evidence is provided to support the interpretation of structural experiments.