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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
An in-silico investigation by Protyoi Chakraborty, uploaded to figshare in May 2026, examines the spectral, physicochemical, biological, and toxicological properties of two Nonsteroidal Anti-inflammatory drugs (NSAIDs) and their major degradants. Computational methods, including density functional theory, molecular docking, and MD simulation, were employed to analyze compounds like Ketoprofen (KTP) and Ibuprofen (IBP). The dataset includes results from ADMET and PASS predictions to compare biological and toxicological parameters.
Approximately 39,000 peri-condensed polybenzenoid hydrocarbon isomer geometries, with up to 68 atoms, form the COMPAS-3x data set. Ryan Stocks published this dataset on figshare in 2026, which includes results from double hybrid density functional theory (DHDFT) calculations accelerated on GPUs. The dataset also contains benchmark isomerization energies for a range of LDA, GGA, and MGGA functionals.
Le Thi Vien's research presents seven asterosaponins isolated from the Vietnamese starfish Archaster typicus. The dataset, last updated on 2026-05-16, includes two new compounds and reports cytotoxic activity against five human cancer cell lines. The data is shared as a 5.3 MB PDF under a CC-BY-4.0 license on figshare.
A computational study from 2026 provides ADME (Absorption, Distribution, Metabolism, Excretion) profiling results for 17,967 phytochemicals screened from the IMPPAT database. The dataset, authored by Neha Sharma and shared on figshare, focuses on identifying natural product-derived inhibitors for the PD-1 immune checkpoint protein. It includes results from consensus molecular docking, molecular dynamics simulations, and density functional theory calculations.
Rhodium(III)-catalyzed C–H functionalization of azomethine imines with vinyl cyclopropanes produces allylated intermediates and tetracyclic N-heterocycles. The dataset, authored by Chaeeun Kim and last updated in June 2026, is a 12 MB ZIP file. Post-transformations of malonate-containing heterocycles highlight the synthetic relevance of the proposed method.
Chaeeun Kim published a dataset on figshare in June 2026 describing a rhodium(III)-catalyzed C–H functionalization method. The data, stored in a 40.0 MB ZIP file, relates to the synthesis of indenopyrazolopyrazolone compounds via allylation and dipolar cycloaddition reactions. The dataset is licensed under CC-BY-NC-4.0.
Combined GCxGC-TOFMS and compound-specific isotope analysis data for diamondoids, n-alkanes, and aromatic hydrocarbons from the Browse Basin, Australia. The dataset, hosted by the Australian Ocean Data Network, aims to unravel complex hydrocarbon charge histories by analyzing source-specific and biodegradation-resistant compounds. It includes analyses of non-biodegraded (Caswell) and biodegraded (Cornea, Gwydion) oil fields.
Peiying Wu published a research article on figshare in April 2026 detailing the isolation and anti-cancer effects of a benzofuran compound (ABF) from Sophora tonkinensis. The study includes molecular dynamics simulation results, in vitro cell line (CNE1, CNE2) activity data with IC50 values, and in vivo tumor inhibition rates from a nude mouse xenograft model. The 3.5 MB PDF provides evidence that ABF inhibits cancer growth via the PI3K/AKT/mTOR pathway.
Raw native mass spectrometry data monitors ATP-dependent adenylation and carrier protein loading in the Bacillus subtilis D-alanylation pathway. The dataset includes sulfamoyl-adenosine inhibitor and P-loop mutant controls for assessing catalytic mechanisms and inhibition. Author Yi Wang published the 10.1 MB dataset under CC-BY-4.0 license on figshare.
Index of cycling activity (%) (12 hour) from 2009 Baseline (31,587) (Calendar Year) (LI 2c(ii)) is a dataset from the Government Digital Service via the eu_open_data platform. The data is provided under the OGL-UK-3.0 license and is available in CSV format. Data for the previous calendar year is provisional until validated by the UK Department for Transport, a process that normally occurs in September.
Thirteen terpenoid compounds, including one previously undescribed ursane-type triterpenoid, were isolated from the plant Euphorbia ebracteolata Hayata. Their structures were determined using spectroscopic methods like NMR and HRESIMS, and their absolute configuration was elucidated via ECD calculations. All compounds were screened for cytotoxicity and reverse multidrug resistance activity, with one compound showing potential inhibitory activity against adriamycin-sensitive HepG-2 cells.
UK Department for Transport data listing approved exceptions to a government-wide moratorium on discretionary spending in five key areas: consulting, ICT, recruitment, marketing, and property. The dataset is published under the OGL-UK-3.0 license and was last updated on 2026-05 06 12:04:29.277377.
Nemotron-Personas-Vietnam is an open-source dataset of personas grounded in real-world Vietnamese demographic, geographic, and personality trait distributions. The dataset is licensed under CC BY 4.0 and was created by NVIDIA. It was last updated on June 5, 2026.
Five novel cyclic depsipeptides, named derbesiamides A–E, were isolated from the green alga Pedobesia sp. The planar structures were established using NMR and HRESI-TOFMS analyses, with absolute configurations determined via Marfey's analysis and synthetic comparisons. This dataset, shared by Towa Tsukamoto on figshare, expands the known chemical diversity of the Derbesiaceae family.
Five cyclic depsipeptides, derbesiamides A–E, were isolated from the green alga Pedobesia sp. The planar structures were established by NMR and HRESI-TOFMS analyses, with absolute configurations determined via Marfey’s analysis and LC–MS/MS. This dataset, authored by Towa Tsukamoto and last updated in May 2026, expands the known chemical diversity of the Derbesiaceae family.
A 2026 study by Towa Tsukamoto reports five cyclic depsipeptides, derbesiamides A–E, isolated from the green alga Pedobesia sp. The dataset, shared on figshare, includes structural data determined by NMR and HRESI-TOFMS analyses, with absolute configurations established via Marfey's analysis and LC–MS/MS. It expands the known chemical diversity of the Derbesiaceae family of marine algae.
Five novel cyclic depsipeptides, named derbesiamides A–E, were isolated from the green alga Pedobesia sp. The planar structures were established using NMR and HRESI-TOFMS analyses, with absolute configurations determined via Marfey's analysis and synthetic comparisons. This dataset, shared by Towa Tsukamoto on figshare, expands the known chemical diversity of the Derbesiaceae family.
Five novel cyclic depsipeptides, named derbesiamides A–E, were isolated from the green alga Pedobesia sp. The planar structures were established using NMR and HRESI-TOFMS analyses, with absolute configurations determined via Marfey's analysis and synthetic comparisons. This dataset, shared by Towa Tsukamoto on figshare, expands the known chemical diversity of the Derbesiaceae family.
5.5 KB of molecular docking results for 10 candidate compounds targeting Matrix Metalloproteinase-9 (MMP-9) for cerebral ischemia therapy. The dataset was created by Jian Zhang and shared on figshare under a CC-BY-4.0 license, last updated in May 2026. It likely contains scores and metrics from a computational pipeline involving pharmacophore modeling, virtual screening, and ADMET analysis.
75 volatile flavor compounds were detected in Chinese Baijiu base liquor across five aging periods (1, 5, 10, 15, and 20 years). The dataset, created by Qing He and last updated in April 2026, tracks the concentration changes of esters, acids, alcohols, and polyphenols using GC-MS and metabolomic analysis. It provides a chemical profile to support research on the aging mechanisms of this traditional spirit.