Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
3
datasets available to search
ShareScore release 0.9.0
Dataset results
3 results for “Predicted NMR data”
Simulated and experimental data distributed to the CASP13 participants in protein structure prediction assisted with sparse NMR data
<p>All simulated and experimental data distributed to the CASP participants in protein structure prediction assisted with sparse NMR data in CASP13.</p> <p>Also available at http://predictioncenter.org/casp13/results.cgi?view=targets&model=first&tr_type=others&sub_type=N&groups_id=</p> <p> </p>
Supplementary Data for: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation
<p>Additional Data for the research paper titled: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation.</p> <p>Anisotropy Benchmark for Carbon NS372:</p> <ul> <li>Chemical Shielding Tensor for the molecules in the NS372 test set for carbon (XLSX)</li> <li>Coordinate files for the molcules of the NS372 test set that contained carbon (in NS372-Carbon-COORD-Files.zip)</li> </ul> <p>DFT Benchmark for RCSA for Natural Products:</p> <ul> <li>Chemical Shielding Tensor used for the RCSA analysis of 6 Natural Products (CSV)</li> <li>Turbomole Input and Ouput files for the DFT calculation of the natural products (in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>ConArch+ Input and Ouput files for the RCSA analysis using (in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>Coordinate files used for the RCSA analysis (in RAW_DATA_for_RCSA_Analysis.zip)</li> </ul> <p> </p>
Predicted carbon-13 NMR data of Natural Products (PNMRNP)
<p>PNMRNP is an SDF file that reports the structure, properties and classification of 211,280 natural products.</p> <p>The starting point of this work (January 2019) was <a href="https://github.com/oolonek/ISDB/tree/master/Data/dbs">ISDB</a> which contains csv files of the UNPD data base (Gu J et al., PLOS ONE 2013, 8, e62839, doi:10.1371/journal.pone.0062839) and which are packaged with the ISDB mass spectrometry fragmentation database (Allard PM et al., <em>Anal. Chem.</em> 2016, 88, 6, 3317-3323, doi: 10.1021/acs.analchem.5b04804).</p> <p>Starting from InChI strings of compounds, 2D structures with configuration data were produced mainly from the <a href="http://www.rdkit.org">RDKit cheminformatic toolkit</a>. <a href="http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi">Pubchem</a> identifiers were searched for the compounds and used as keys to give names and synonyms to molecules. Carbon atoms in molecular structures were associated to <sup>13</sup>C NMR chemical shift values using <a href="https://nmrshiftdb.nmr.uni-koeln.de">nmrshiftdb2</a>. A three-level classification of compounds according to sub-structure presence is proposed. A compound may be classified as a terpene (level 1) as a sesquiterpene (level 2) and as an eudesmane (level 3).</p> <p>Version 2 of PNMRNP includes the classification of organic compounds according to <a href="http://classyfire.wishartlab.com">ClassyFire</a>.</p> <p>Version 3 of PNMRNP includes <sup>13</sup>C NMR chemical shifts calculated using ACD/Labs C+H NMR Predictors and DB.</p> <p> </p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.