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ShareScore release 0.9.0
Dataset results
3 results for “ligand-based”
Electrochemical and Spectroscopic Data supported by Computational Models for Exploring the Metal- and Ligand-Based Oxidation of Mackinawite Nanoparticles
<p>Supporting information to our study, where under anaerobic conditions, ferrous iron reacts with sulfide producing FeS precipitate, which can then undergo a temperature, redox potential, and pH dependent maturation process resulting in the formation of oxidized mineral phases such as gregite or pyrite. The dataset provide information about the chemical speciation of iron-sulfide by cyclic voltammetry, Raman and X-ray absorption spectroscopic techniques. Nanoparticulate FeS was found to get oxidized to a Fe<sup>3+</sup> containing FeS phase at -0.5 V vs. Ag/AgCl (pH = 7) and in a concomitant oxidation step, polysulfides are proposed to give a material described as Fe<sup>2+</sup><sub>(1−3x)</sub>Fe<sup>3+</sup><sub>(2x)</sub>S<sup>2-</sup><sub>(1-y)</sub>(S<sub>n</sub><sup>2-</sup>)<sub>y</sub>. The thermodynamic differences between ligand- and metal-based oxidation processes from density functional theory can be used to describe one- and two-electron electronic and structural transformations. These findings together point to the existence of a previously unknown, metastable FeS phase located between FeS and greigite (Fe<sup>2+</sup>Fe<sup>3+</sup><sub>2</sub>S<sup>2-</sup><sub>4</sub>) along a metal oxidation path, and Fe<sup>2+</sup>S<sup>2-</sup> and pyrite (Fe<sup>2+</sup>S<sub>2</sub><sup>2-</sup>) along a ligand oxidation path, respectively.</p>
Rational design of a ligand-based antagonist of jasmonate perception
GEO Series GSE56027. Arabidopsis thaliana. 8 samples. Type: Expression profiling by array.
Datasets for training and for testing ligand-based reverse screening to predict drug targets.
<p>Bioactivity data were obtained from the ChEMBL (version 25) and the Reaxys<sup>®</sup> (version 03.2019) databases for training/screening and testing target prediction of small molecule drug by reverse screening. A short extract of the raw ChEMBL data for training is given in <strong>Supplementary Table 1 </strong>(Supp_Table_1.xlsx) to show three lines corresponding to an active, an inactive and an ‘gray area’ datapoints, respectively. Processed data are deposited here. The screening set file contains (CHEMBL-screeningset.csv), for each active compound, the standardized SMILES, the ChEMBLID, the number of experimental target(s) and their UniProt identifier(s). The test set file (Reaxys-testset-with300-SMILES.csv) contains, for each 364201 active compound, the ReaxysID, the number of experimental target(s) and the UniProt identifier(s). For Reaxys users, the chemical structure can be obtained through bulk request on the website. Access to www.reaxys.com and to Reaxys data can be obtained by contacting Elsevier directly. The first 300 entries display the standardized SMILES so that every reader can reproduce the results obtained by the reverse screening exercise.</p> <p>Further datasets can be obtained at www.swisstargetprediction.ch/download.php</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.