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Found 15 result(s)

SupraBank

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An open resource for intermolecular interactions

Chempound

a Web2.0-inspired repository for physical science data

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Chempound is a new generation repository architecture based on RDF, semantic dictionaries and linked data. It has been developed to hold any type of chemical object expressible in CML and is exemplified by crystallographic experiments and computational chemistry calculations. In both examples, the repository can hold >50k entries which can be searched by SPARQL endpoints and pre-indexing of key fields. The Chempound architecture is general and adaptable to other fields of data-rich science. The Chempound software is hosted at http://bitbucket.org/chempound and is available under the Apache License, Version 2.0

Mechanism and Catalytic Site Atlas

CSA (formerly)

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M-CSA is a database of enzyme reaction mechanisms. It provides annotation on the protein, catalytic residues, cofactors, and the reaction mechanisms of hundreds of enzymes. There are two kinds of entries in M-CSA. 'Detailed mechanism' entries are more complete and show the individual chemical steps of the mechanism as schemes with electron flow arrows. 'Catalytic Site' entries annotate the catalytic residues necessary for the reaction, but do not show the mechanism. The M-CSA (Mechanism and Catalytic Site Atlas) represents a unified resource that combines the data in both MACiE and the CSA

SureChEMBL

Open Patent Data

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SureChemOpen is a free resource for researchers who want to search, view and link to patent chemistry. For end-users with professional search and analysis needs, we offer the fully-featured SureChemPro. For enterprise users, SureChemDirect provides all our patent chemistry via an API or a data feed. The SureChem family of products is built upon the Claims® Global Patent Database, a comprehensive international patent collection provided by IFI Claims®. This state of the art database is normalized and curated to provide unprecedented consistency and quality.

Complex Portal

CP

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The Complex Portal is a manually curated, encyclopaedic resource of macromolecular complexes from a number of key model organisms, entered into the IntAct molecular interaction database (https://www.ebi.ac.uk/intact/). Data includes protein-only complexes as well as protein-small molecule and protein-nucleic acid complexes. All complexes are derived from physical molecular interaction evidences extracted from the literature and cross-referenced in the entry, or by curator inference from information on homologs in closely related species or by inference from scientific background. All complexes are tagged with Evidence and Conclusion Ontology codes to indicate the type of evidence available for each entry.

PSnpBind

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PSnpBind is a large database of protein–ligand complexes covering a wide range of binding pocket mutations and small molecules’ landscape. This database can be used as a source of data for different types of studies, for example, developing machine learning algorithms to predict protein–ligand affinity or mutation's effect on it which requires an extensive amount of data with a wide coverage of mutation types and small molecules. Also, studies of protein-ligand interactions and conformer orientation changes across different mutated versions of a protein can be established using data from PSnpBind.

The Chemical Probes Portal

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The Chemical Probes Portal is an online open access catalog of annotated small molecule inhibitors, agonists and other chemical tools for biological research and preclinical drug discovery. Annotations for are extensive and distinguish between activity in cells and model organisms.

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.

ROHub

Research Object Hub Platform

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ROHub is a holistic solution for the storage, lifecycle management and preservation of scientific investigations, campaigns and operational processes via research objects. It makes these resources available to others, allows to publish and release them through a DOI, and allows to discover and reuse pre-existing scientific knowledge. Built entirely around the research object concept and inspired by sustainable software management principles, ROHub is the reference platform implementing natively the full research object model and paradigm, which provides the backbone to a wealth of RO-centric applications and interfaces across different scientific communities.

MorpheusML model repository

Morpheus model repository

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The public MorpheusML model repository collects, curates, documents and tests computational models for multi-scale and multicellular biological systems. Model must be encoded in the model description language MorpheusML. Subsections of the repository distinguish published models from contributed non-published and example models. New models are simulated in Morpheus or Artistoo independently from the authors and results are compared to published results. Successful reproduction is documented on the model's webpage. Models in this repository are included into the CI and test pipelines for each release of the model simulator Morpheus to check and guarantee reproducibility of results across future simulator updates. The model’s webpage provides a History-link to all past model versions and edits that are automatically tracked via Git. Each model is registered with a unique and persistent ID of the format M..... The model description page (incl. the biological context and key results of that model), the model’s XML file, the associated paper, and all further files (often simulation result videos) connected with that model can be retrieved via a persistent URL of the format https://identifiers.org/morpheus/M..... - for technical details on the citable ModelID please see https://registry.identifiers.org/registry/morpheus - for the model definition standard MorpheusML please see https://doi.org/10.25504/FAIRsharing.78b6a6 - for the model simulator Morpheus please see https://morpheus.gitlab.io - for the model simulator Artistoo please see https://artistoo.net/converter.html

Das Kristallstrukturdepot

Kristallstrukturdepot

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More than 25 years ago FIZ Karlsruhe started depositing crystal structure data linked to publications in German journals. At that time it was irrelevant whether the deposited structures were organic or inorganic. Today FIZ Karlsruhe is responsible for storing the structure data of inorganic compounds. Organic structure data are stored by the Cambridge Crystallographic Data Center. Nowadays many publishers inform their authors that in parallel to a publication in a scientific journal, crystal structure data should also be stored in the Crystal Structure Depot at FIZ Karlsruhe. A CSD number will be assigned to the data for later reference in the publication. The data can then be ordered from the Crystal Structure Depot at FIZ Karlsruhe.

IFREMER-SISMER Portail de données marines

French Research Institute for Exploitation of the Sea - Scientific Information Systems for the Sea, Oceanographic Data

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SISMER (Scientific Information Systems for the Sea) is Ifremer's service in charge of managing numerous marine databases and information systems which Ifremer is responsible for implementing. The information systems managed by SISMER range from CATDS (SMOS satellite data) to geoscience data (bathymetry, seismics, geological samples), not forgetting water column data (physics and chemistry, data for operational oceanography – Coriolis - Copernicus CMEMS), fisheries data (Harmonie), coastal environment data (Quadrige 2) and deep-sea environment data (Archimède). SISMER therefore plays a pivotal role in marine database management both for Ifremer and for many national, European and international projects.

MPDS

Materials Platform for Data Science

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Online materials database (known as PAULING FILE project) with nearly 2 million entries: physical properties, crystal structures, phase diagrams, available via API, ready for modern data-intensive applications. The source of these entries are about 0.5M peer-reviewed publications in materials science, processed during the last 30 years by an international team of PhD editors. The results are presented online with a quick search interface. The basic access is provided for free.

DEIMS-SDR

Dynamic Ecological Information Management System - Site and Dataset Registry

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DEIMS-SDR (Dynamic Ecological Information Management System - Site and dataset registry) is an information management system that allows you to discover long-term ecosystem research sites around the globe, along with the data gathered at those sites and the people and networks associated with them. DEIMS-SDR describes a wide range of sites, providing a wealth of information, including each site’s location, ecosystems, facilities, parameters measured and research themes. It is also possible to access a growing number of datasets and data products associated with the sites. All sites and dataset records can be referenced using unique identifiers that are generated by DEIMS-SDR. It is possible to search for sites via keyword, predefined filters or a map search. By including accurate, up to date information in DEIMS, site managers benefit from greater visibility for their LTER site, LTSER platform and datasets, which can help attract funding to support site investments. The aim of DEIMS-SDR is to be the globally most comprehensive catalogue of environmental research and monitoring facilities, featuring foremost but not exclusively information about all LTER sites on the globe and providing that information to science, politics and the public in general.

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.