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.
873
datasets available to search
ShareScore release 0.9.0
Dataset results
873 results for “ligands”
Biophysical characterization of calcium-binding and modulatory-domain dynamics in a pentameric ligand-gated ion channel
<p><strong>Molecular dynamics simulations</strong></p> <p>Trajectories and related files.</p>
Highly multiplexed design of an allosteric transcription factor to sense novel ligands
<p>Processed datasets for Sensor-seq analysis</p>
A Universal Database of Surface Ligands for Quantum Dots
<p>We introduce a public database of organic molecules, derived by an advanced filtering of the PUBCHEM database, with the aim of building a subset of surface ligands candidates that are potentially suitable to passivate the surface of any colloidal QD. For each ligand in the database, we additionally provide relevant chemical and physical properties, from the boiling and melting points to more specific properties that account for the interactions with the solvent and amongst ligands themselves at the QD surface.</p> <div> </div> <p>The “smiles to filter” scanning process, excluding (or including) a set of molecules based on structural characteristics like their functional groups was performed using the Python-based library <a href="https://github.com/nlesc-nano/flamingo">Flamingo</a>. The estimation of COSMO-RS (COnductor-like Screening MOdel for Realistic Solvents) [2] properties was carried out by the Fast Sigma program implemented in AMS (Amsterdam Modelling Suite) [3]. The calculations were automatized and managed via the Compound Attachment Tools (<a href="https://github.com/nlesc-nano/CAT">CAT</a>) [4] and sister packages <a href="https://github.com/nlesc-nano/nano-CAT">nano-CAT</a> and <a href="https://github.com/nlesc-nano/data-CAT">data-CAT</a>. The calculations of the cone angle are currently performed via the <a href="https://github.com/nlesc-nano/nano-CAT">nano-CAT</a> code and preceded by a biased conformational search implemented in <a href="https://github.com/nlesc-nano/CAT">CAT</a> and by a geometry optimization at the DFTB level of theory with the GFN1-xTB parameter set [5] using AMS and will be progressively added to the dataset as they become available.</p> <p>[1] Kim S et al., Nucleic Acids Res., 49(D1):D1388–D1395, 2021.</p> <p>[2] Klamt A. et al., J. Phys. Chem., 99(7) : 2224–2235, 1995.</p> <p>[3] te Velde G. et al., J. Comput. Chem., 22(9): 931–967, 2001.</p> <p>[4] van Beek B. et al., J. Chem. Inf. Model. 2022, 62, 22, 5525–5535.</p> <p>[5] Grimme S. et al., J. Chem. Theory Comput., 13(5):1989–2009, 2017.</p> <div> </div> <div> </div>
Molecular Dynamics Trajectories for GPR6 with Ligand IAG (Inverse Agonist)
<p>Molecular Dynamics Data for 10.1126/scisignal.ado8741 for publication at</p> <p>Barekatain M., Johansson L.C., Lam J.H. et al Structural Insights into the High Basal Activity and Inverse Agonism of the Orphan Receptor GPR6 Implicated in Parkinson's Disease, Sci Signal. 2024 Dec 3;17(865):eado8741. doi: 10.1126/scisignal.ado8741. Epub 2024 Dec 3.</p> <p>This folder contains the PDB format file ("Topology") and the XTC format file (Trajectories). The timestep in this strided trajectory is 0.1 ns per frame. Periodic boundary condition (pbc) can be restored using VMD's standard pbc commands.</p> <p>Please cite us if you find this data useful!</p>
Supplementary Information: Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors
<p>Supplementary Information: Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors</p>
JoyaPhos: An Atropisomeric Teraryl Monophosphine Ligand
<p>Data underlying the figures in the publication “JoyaPhos: An Atropisomeric Teraryl Monophosphine Ligand”, published in <em>Chem. Eur. J.</em>, <strong>2020</strong>, 26, 9864–9868. <a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202001269">https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202001269</a></p> <p>Table of contents:</p> <p><strong>1. Dataset</strong>; Word file containing: synthetic procedures, <sup>1</sup>H & <sup>13</sup>C NMR Spectra, HPLC-Data and X-ray data of the compounds in the publication.</p>
Ligand-induced unfolding mechanism of an RNA G-quadruplex
<p>These are the trajectories for unbiased simulations of PQS-18-1 and TMPyP4.</p>
MD data for "Structural Basis of Efficacy-Driven Ligand Selectivity at GPCRs"
<p>Molecular dynamics (MD) data for "Structural Basis of Efficacy-Driven Ligand Selectivity at GPCRs" published Nature Chemical Biology 2023. See the included readme.txt for more details. Please cite the paper if you use these data.</p>
PDBscreen with multiple data augmentation strategies suitable for training protein-ligand interaction prediction methods
<p>PDBscreen with multiple data augmentation strategies suitable for training protein-ligand interaction prediction methods.</p> <p>PDBscreen is the training dataset for EquiScore.</p>
APObind core set for KarmaDock (229 protein-ligand complexes).
<p>APObind core set for KarmaDock (229 protein-ligand complexes). </p>
Fig. 3 in Benzofuran and coumarin derivatives from the root of Angelica dahurica and their PPAR-γ ligand-binding activity
Fig. 3. Key HMBC correlations and ORTEP drawing of the crystal structure of 7.
Fig. 2 in Benzofuran and coumarin derivatives from the root of Angelica dahurica and their PPAR-γ ligand-binding activity
Fig. 2. Key HMBC correlations of 1.
Fig. 1 in Benzofuran and coumarin derivatives from the root of Angelica dahurica and their PPAR-γ ligand-binding activity
Fig. 1. Structures of 1–21 isolated from the root of Angelica dahurica.
Study of GSK3359609 and Pembrolizumab in Programmed Death Receptor 1-ligand 1 (PD-L1) Positive Recurrent or Metastatic Head and Neck Squamous Cell Carcinoma
ClinicalTrials.gov study NCT04128696. IPD Sharing: YES. Countries: 26. Publications: 0.
Role of Programmed Death Ligand 1 in Colorectal Cancer
ClinicalTrials.gov study NCT07088341. IPD Sharing: UNDECIDED. Countries: 0. Publications: 1.
A Study of Trastuzumab Emtansine in Combination With Atezolizumab or Placebo as a Treatment for Participants With Human Epidermal Growth Factor 2 (HER2)-Positive and Programmed Death-ligand 1 (PD-L1)-
ClinicalTrials.gov study NCT04740918. IPD Sharing: YES. Countries: 19. Publications: 0.
FLT3 Ligand, CD40 Agonist Antibody, and Stereotactic Radiotherapy
ClinicalTrials.gov study NCT04491084. IPD Sharing: Not stated. Countries: 1. Publications: 0.
The Relationship Between Serum Chemokine Ligand 21 (CCL-21) Level and Disease Activity
ClinicalTrials.gov study NCT06540573. IPD Sharing: Not stated. Countries: 0. Publications: 2.
Effects of DL-endopeptidase Producing Probiotics on Human Intestinal NOD2 Ligands and Related Functions
ClinicalTrials.gov study NCT06716047. IPD Sharing: NO. Countries: 1. Publications: 0.
Safety, Tolerability, and Efficacy of IONIS-GHR-LRx in Participants With Acromegaly Being Treated With Long-acting Somatostatin Receptor Ligands
ClinicalTrials.gov study NCT03548415. IPD Sharing: NO. Countries: 7. Publications: 0.
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.