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3
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ShareScore release 0.9.0
Dataset results
3 results for “AutoDock”
AutoDock and CB-Dock data for (NPA)6Zn3(H2O)2 in Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a trinuclear zinc complex with N-phenylanthranilic acid ligands
<p>AutoDock 4.2 and CB-Dock data for (NPA)<sub>6</sub>Zn<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub> with M<sup>pro</sup> from SARS-CoV-2 from PDB Id: 6LU7. </p>
Molecular Docking - AutoDock tool
<p>Docking studies will help in appropriate consideration of the protein’s active site and its interaction with the ligand. The interaction between a small molecule and a protein may result in inhibition of the protein. Molecular docking program Autodock 4.2 was used in this study.</p>
Test set of 140 complexes for AutoDock-GPU
<p>Set of 140 protein-ligand complexes<br> ===================================<br> <br> # Overview<br> <br> The ligands herein vary in the number of atoms and number of rotatable bonds.<br> This is the full data set used in the following study:<br> Accelerating AutoDock4 with GPUs and Gradient-Based Local Search<br> https://dx.doi.org/10.26434/chemrxiv.9702389.v1<br> <br> # Warning<br> <br> These structures, both proteins and ligands, were prepared in an automated way<br> without manual inspection. The following is a non-comprehensive list of<br> issues that may exist:<br> <br> * missing water molecules that bridge ligand-receptor interactions,<br> * missing atoms in the proteins,<br> * non-integer sum of partial charges,<br> * incorrect protonation state,<br> * incorrect protein conformations.<br> <br> This intended use of this data is to evaluate the performance of docking with<br> regard to computational and algorithmic efficiency, but not the accuracy of<br> the scoring function.<br> <br> # Details<br> <br> In ligand\_properties.csv<br> * `pdb` Protein Data Bank accession code<br> * `n_atom` number of atoms in the ligand<br> * `n_tors` number of bonds in the ligand that can rotate during docking.<br> * `score_of_probable_global_minimum` lowest (best) score (score is the sum of intra- and inter-mo<br> leculer energy components). The best score did not improve with an increase in the search effort<br> * `RMSD_of_probable_global_minimum` RMSD from X-ray pose for the solution with the lowst score <br> * `best_score_so_far` lowest score ever found but even lower scores are likely to exist<br> <br> </p>
ScienceDex guides
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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.