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.
598
datasets available to search
ShareScore release 0.9.0
Dataset results
598 results for “Small molecules”
Phase 1 Study To Evaluate Antiviral Activity Of Small Molecule Direct Antiviral Agent At Multiple Doses In Subjects With Chronically Infected Hepatitis C Virus.
ClinicalTrials.gov study NCT00671671. IPD Sharing: Not stated. Countries: 1. Publications: 1.
A therapeutic small molecule enhances γ-oscillations and improves cognition/memory in Alzheimer’s disease model mice
Open the record for dataset details and reuse information.
Knime workflow and data files to calculate a lead-likeness evaluation function 'Λ' for small molecule compounds
Open the record for dataset details and reuse information.
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK
Open the record for dataset details and reuse information.
Identification of a small molecule Tim-3 inhibitor to potentiate T cell-mediated antitumor immunotherapy in preclinical models
Open the record for dataset details and reuse information.
Small molecule properties define partitioning into biomolecular condensates
Open the record for dataset details and reuse information.
A selective small-molecule agonist of G protein-gated inwardly-rectifying potassium channels reduces epileptiform activity in a mouse model of tumor associated epilepsy - Part 2: WT Non-Tumor MEA Data
Open the record for dataset details and reuse information.
A selective small-molecule agonist of G protein-gated inwardly-rectifying potassium channels reduces epileptiform activity in a mouse model of tumor associated epilepsy - Part 3: Thy1-GCaMP Tumor Imaging EXCERPT
Open the record for dataset details and reuse information.
Data from: Towards high-resolution modeling of small molecule - ion channel interactions
Open the record for dataset details and reuse information.
Data from: Epigenetic small molecule screening identifies a new HDACi compound for ameliorating Duchenne muscular dystrophy
Open the record for dataset details and reuse information.
Data from: Sustained intestinal epithelial monolayer wound closure after transient application of a FAK-activating small molecule
Open the record for dataset details and reuse information.
Data from: Small molecule inhibitor of tau self-association in a mouse model of tauopathy: A preventive study in P301L tau JNPL3 mice
Open the record for dataset details and reuse information.
Data from: Oligomerization enables the selective targeting of an intrinsically disordered region by a small molecule
Open the record for dataset details and reuse information.
Datasets associated with "Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters"
<p>This provides associated datasets for a paper/preprint forthcoming soon, by Ehrman et al., "Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters". A poster describing an earlier portion of the work is available at https://doi.org/10.5281/zenodo.3385278. The AllMolsAllData.csv.gz file provides a Pandas dataframe for the full set of molecules considered, as described in the paper, whereas the 25andunderarchive.tar.gz provides optimized geometries for 265,847 molecules with four or more difference flags.</p>
SAMPL7 Blind Challenge : Quantum-Mechanical Prediction of Partition Coefficients and Acid Dissociation Constants for Small Drug-like Molecules
<p>Global minima structures of <em>N</em>-acyl sulfonamides and sulfonamides derivatives (B3LYP-D3/6-311+G(d,p)) in gas phase.</p>
Underlying data for "Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field"
<p>This dataset provides the parameters and results generated for the study "Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field"</p> <p>Contents of dataset:<br /> PARAMETERS.tar.gz<br /> A gzipped and tar'd directory with the parameters of all solutes sorted by solvent for AMOEBA and GAFF force field. This parameters directory is distributed to 4 different subdirectories: a)chloroform (21 solutes) b)toluene (21 solutes) c)dmso (6 solutes) d)acetonitrile (6 solutes). Each solvent includes two set of parameters for each solute (AMOEBA and GAFF).</p> <p>RESULTS.tar.gz<br /> A gzipped and tar'd directory with the solvation free energy results of all solutes in kcal/mol, with AMOEBA and GAFF force fields, for each solvent, in text format. A single set of conditions for a single solute is one row in the text files. The first column represents the experimental data, the remaining columns (2, 3 and 4) correspond to the three repeat simulations.</p>
Benchmarking the ability of GFB1-xTB to determine relative energies of conformers in small organic molecules
Open the record for dataset details and reuse information.
Dataset for Identification of small-molecule antagonists targeting the Growth Hormone Releasing Hormone Receptor (GHRHR)
<p><span>Active compound dockings, MD systems’ starting conformations, conformations after 1000ns, topology files and parameter files.</span></p>
Iterative cell optimization in refinement of small molecule electron diffraction data.
<p>Electron diffraction data for the MOF Vie-1 and for Oseltamivir. Associated with the manuscript "Iterative cell optimization in refinement of small molecule electron diffraction data." in submission process.</p>
Library of Two Million Unique Small Molecules with Precalculated Fingerprints, Descriptors, and Cardiotoxicity Inhibition Data
<p>This repository comprises a dataset of ~2 million unique compounds saved in an hdf5 small molecule library store, which includes the following fields for each molecule:</p> <ul> <li>InChI key</li> <li>Standardized SMILES string</li> <li>Compound source</li> <li>ChEMBL identifier if the compound exists in this open access database</li> <li>1024-bit Morgan fingerprint</li> <li>2048-bit Morgan fingerprint</li> <li>881-bit PubChem fingerprints</li> <li>854 vector-length of preprocessed and standardized Mordred descriptors</li> <li>and cardiotoxicity inhibition predictions for each of the three cardiac ion channels (hERG, Nav1.5, and Cav1.2) using <a href="https://github.com/issararab/CToxPred2">CtoxPred2</a> along with the model confidence scores.</li> </ul> <p>The repository also includes a Jupyter notebook that serves as an initial guide for querying the small molecule library store. Export both files to the same folder, allocate approximately 40 GB of available memory disk space, unzip the library store, and then launch the notebook to begin querying.</p> <p><strong>Upon usage, please cite this publication:</strong></p> <ul> <li>Issar Arab, Kris Laukens, Wout Bittremieux, <strong>Semisupervised Learning to Boost hERG, Nav1.5, and Cav1.2 Cardiac Ion Channel Toxicity Prediction by Mining a Large Unlabeled Small Molecule Data Set</strong>, <em>Journal of Chemical Information and Modeling</em>, (2024). doi:<a title="DOI URL" href="https://doi.org/10.1021/acs.jcim.4c01102">10.1021/acs.jcim.4c01102</a></li> </ul>
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.