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.
29
datasets available to search
ShareScore release 0.9.0
Dataset results
29 results for “pyridine”
Discovery and characterization of pyridine and furan substituted ligands of choline acetyltransferase
<p><span>This repository contains datasets for the manuscript "Discovery and characterization of pyridine and furan substituted ligands of choline acetyltransferase"</span></p> <ul> <li><span>Data set of 1.4 million compounds used for virtual screening are freely available at </span><span><a href="https://vitasmlab.biz/downloads"><span>https://vitasmlab.biz/downloads</span></a></span><span>. Vina-MPI used for the virtual screening protocol is freely available at </span><span><a href="https://github.com/mokarrom/mpi-vina"><span>https://github.com/mokarrom/mpi-vina</span></a></span><span>. </span></li> <li><span>The docking pose and docking score for the screened library with Vina-MPI is available in PDBQT format with their docking scores in the folder “vitas_virtual_screening_800K”.</span></li> <li><span>Selected 5958 compounds from the virtual screening are given as PDBQT with docking scores in folder “top_5K_hits”.</span></li> <li><span>Re-docked docking score (Top_5K_re_docking.sdf) and MMGBSA (Top_250_MMGBSA.sdf) calculation are also available with the structures in SDF format.</span></li> </ul>
Dataset of the publication: Iron(II) Complexes of 2,6-Di[4-(ethylcarboxy)pyrazol-1-yl]pyridine with Reversible Guest-Modulated Spin-Crossover Behavior
<p>Dataset of the publication: Iron(II) Complexes of 2,6-Di[4-(ethylcarboxy)pyrazol-1-yl]pyridine with Reversible Guest-Modulated Spin-Crossover Behavior</p> <p>DOI: 10.1021/acs.cgd.2c01524</p> <p>V. García-López, H. El Mansour El Jastimi, J. Juráková, M. Clemnte-León, E. Coronado</p> <p><em>Cryst. Growth Des. 2023, 23, 4, 2730–2738</em></p>
Crystal structures and hkl data associated with paper 'The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal'
Open the record for dataset details and reuse information.
Platinum pyridine cations: the DFT optimized geometries
<p>The geometries were optimized with the hybrid M06 functional, the mDZP all-electron basis set for platinum atom, and the def2-TZVP basis set for light atoms.</p> <p>Working material for the upcoming article.</p>
Data from: Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moieties containing chalcones
Open the record for dataset details and reuse information.
Enhanced Heterogenous Hydration of SO2 Through Immobilization of Pyridinic-N on Carbon Materials
Carbon materials doped with nitrogen has long been utilized for SO2 removal from flue gases for the benefits of environment. The role of water is generally regarded as hydration of SO3 which is formed through the oxidization of SO2. However, the hydrolysis of SO2, especially on the surface of N doped carbon materials, was almost ignored. In this study, the hydrolysis of SO2 was investigated in detail on the pyridinic nitrogen (PyN) doped graphene (GP) surfaces. It is found that, compared to the homogenous hydrolysis of SO2 assisted with NH3 in gas phase, the heterogeneous hydrolysis is much more thermodynamically and kinetically favorable. Specifically, when a single H2O molecule is involved, the energy barrier for SO2 hydrolysis is as low as 0.15 eV, with 0.59 eV released, indicating the hydrolysis of SO2 can occur at rather low water concentration and temperature. Thermodynamic integration molecular dynamics results show the feasibility of the hydrogenated substrate recovery and the immobilized N acting as a catalytic site for SO2 hydrolysis. Our findings show that the heterogeneous hydrolysis of SO2 should be universal and potentially uncover the puzzling reaction mechanism for SO2 catalytic oxidation at low temperature by N doped carbon materials.
Dataset associated to Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
<p>This dataset contains the raw data for the published article "Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal‐Free N‐Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction". The dataset contains Electrochemistry, RAMAN and Xray photoelectron spectroscopy measures. This publication has emanated from research conducted with the financial support of Science Foundation Ireland under Grant No. 13/CDA/2213. J.A.B. acknowledges support from the Irish Research Council under Grant No. GOIPG/2014/399. This project has received funding from the European Union's Horizon 2020 Research and Innovation Programme under the Marie Skłodowska‐Curie grant agreements No. 748968 (FREMAB) and 799175 (HiBriCarbon). The results of this publication reflect only the authors' view and the Commission is not responsible for any use that may be made of the information it contains.</p>
Supplementary Material for 1,2,4-Triazines and Calcium Carbide in the Catalyst-Free Synthesis of 2,3,6-Trisubstituted Pyridines and Their D-, 13C-, and Doubly D2-13C2-Labeled Analogues
<p><a href="https://onlinelibrary.wiley.com/doi/10.1002/asia.202300781">https://onlinelibrary.wiley.com/doi/10.1002/asia.202300781</a></p>
Data from: Unexpected discovery: A new 3,3'-bipyrazolo[3,4-b]pyridine scaffold and its comprehensive analysis
<p>A novel 3,3'-bipyrazolo[3,4-b]pyridine scaffold was obtained as a product of serendipity. This article describes the synthesis and characterization this new compound, 3,3'-dimethyl-1,1'-diphenyl-1H,1'H-[6,6'-bipyrazolo[3,4-b]pyridine]-5-carbaldehyde, using various analytical techniques such as NMR, IR, HRMS and melting point measurements. The compound was synthesized by reacting Acetamidopyrazole 2 with the Vilsmeier-Haack reagent, resulting in a 40% yield of the final product. From a theoretical viewpoint, the conformational barrier of the compound was studied using ab-initio calculation methodology based on density functional theory. The equilibrium structures associated with the barrier were optimized at a reasonable calculation level (B3LYP/6-311+G(2d,p)), and subsequently, the energy profile corresponding to the conformational barrier was constructed (energies were obtained at the CAM-B3LYP/aug-ccpVTZ level of calculation). Once the most probable structures were identified, theoretical IR and NMR spectra for these structures were obtained for comparison with the corresponding experimental spectra.</p>
IR data of the compounds published in "The Effect of Pyridine-2-thiolate Ligands on the Reactivity of Tungsten Complexes toward Oxidation and Acetylene Insertion"
Open the record for dataset details and reuse information.
Structures for article: "The reactivity of pyridine in cold interstellar environments: The reaction of pyridine with the CN radical"
<p>Set of cartesian structures supporting the article: "The reactivity of pyridine in cold interstellar environments: The reaction of pyridine with the CN radical"</p> <p> </p>
Resistance Training and Amino Pyridine in Multiple Sclerosis
ClinicalTrials.gov study NCT02143167. IPD Sharing: Not stated. Countries: 1. Publications: 3.
Enhanced Heterogenous Hydration of SO2 Through Immobilization of Pyridinic-N on Carbon Materials
Open the record for dataset details and reuse information.
Data from: Unexpected discovery: A new 3,3'-bipyrazolo[3,4-b]pyridine scaffold and its comprehensive analysis
Open the record for dataset details and reuse information.
Figure 5 from: Chaban T, Ogurtsov V, Mahlovanyy A, Sukhodolska N, Chaban I, Harkov S, Matiychuk V (2019) Antioxidant properties of some novel derivatives thiazolo[4,5-b] pyridine. Pharmacia 66(4): 171-180. https://doi.org/10.3897/pharmacia.66.e36764
Figure 5 Synthesis of potassium salt of 3-(5-mercapto-[1,3,4]oxodiazole-2-yl-methyl)-5,7-dimethyl-3H-thiazolo[4,5-b]pyridine-2-one and S-substituted 3-(5-mercapto-[1,3,4]oxodiazole-2-yl-methyl)-5,7-dimethyl-3H-thiazolo[4,5-b]pyridine-2-ones.
Figure 4 from: Chaban T, Ogurtsov V, Mahlovanyy A, Sukhodolska N, Chaban I, Harkov S, Matiychuk V (2019) Antioxidant properties of some novel derivatives thiazolo[4,5-b] pyridine. Pharmacia 66(4): 171-180. https://doi.org/10.3897/pharmacia.66.e36764
Figure 4 Synthesis of N-[5-(4-arylidene)-4-oxo-2-thioxo-thiazolydine-3-yl]-2-(5,7-dimethyl-2-oxo-thiazolo[4,5-b]pyridine-3-yl)-acetamides.
Figure 3 from: Chaban T, Ogurtsov V, Mahlovanyy A, Sukhodolska N, Chaban I, Harkov S, Matiychuk V (2019) Antioxidant properties of some novel derivatives thiazolo[4,5-b] pyridine. Pharmacia 66(4): 171-180. https://doi.org/10.3897/pharmacia.66.e36764
Figure 3 Resynthesis of 3-(5-mercapto-[1,3,4]oxodiazole-2-yl-methyl)-5,7-dimethyl-3H-thiazolo[4,5-b]pyridine-2-one and 2-(5,7-dimethyl-2-oxo-thiazolo[4,5-b]pyridine-3-yl)-N-(4-oxo-2-thioxo-thiazolydine-3-yl)-acetamide.
Figure 2 from: Chaban T, Ogurtsov V, Mahlovanyy A, Sukhodolska N, Chaban I, Harkov S, Matiychuk V (2019) Antioxidant properties of some novel derivatives thiazolo[4,5-b] pyridine. Pharmacia 66(4): 171-180. https://doi.org/10.3897/pharmacia.66.e36764
Figure 2 Synthesis of hetarylsulfanyl derivatives of N'-(5,7-dimethyl-2-oxo-thiazolo[4,5-b]pyridine-3-yl)-acetyl hydrazide acetic acid under the alkylation reaction.
Figure 1 from: Chaban T, Ogurtsov V, Mahlovanyy A, Sukhodolska N, Chaban I, Harkov S, Matiychuk V (2019) Antioxidant properties of some novel derivatives thiazolo[4,5-b] pyridine. Pharmacia 66(4): 171-180. https://doi.org/10.3897/pharmacia.66.e36764
Figure 1 Synthesis of N'-[2-(5,7-dimethyl-2-oxo-thiazolo[4,5-b]pyridine-3-yl)-acetyl] carboxylic acids hydrazides under the acylation reaction.
Figure 3 from: Chaban TI, Matiychuk V, Komarytsya O, Myrko I, Chaban I, Ogurtsov V, Nektegaev I (2020) Anti-inflammatory properties of some novel thiazolo[4,5-b]pyridin-2-ones. Pharmacia 67(3): 121-127. https://doi.org/10.3897/pharmacia.67.e38969
Figure 3 Synthesis of hetarylsulfanyl derivatives of chloro-acetic acid 7-methyl-2-oxo-3-phenyl-2,3-dihydro-thiazolo[4,5-b]pyridin-5-yl ester under the alkylation reaction.
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.