Loading...
Loading...
Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,320 datasets
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.
Chig-AIMD is a molecular dynamics dataset containing 2 million conformations of the 166-atom protein Chignolin. The data was generated using density functional theory (DFT) with the M062X/6-31G* method and a Berendsen thermostat at 340K, consuming 7,763,146 CPU hours. It was created by Tong Wang and includes coordinates, energies, and forces for each conformation, sampling folded, unfolded, and metastable states.
Cleaned ChEMBL data on major cytochrome inhibitors, with duplicates and unreliable data points removed. The dataset includes physiochemical properties and half-maximum inhibitory concentration (IC50) values for these compounds. It was prepared by author Tyler Beck and is available under an Open Access license.
Complete NMR data sets for compounds reported in the 2019 Science paper 'A broadly applicable cross-linker for aliphatic polymers containing C–H bonds'. Data was acquired on Bruker AVANCE 300 and AVANCE Neo 500 spectrometers. The dataset is associated with research by Chakravarthi Simhadri.
Shaolei Wang provides source data supporting plots and findings on visible-light-driven CO2 conversion using porous hypercrosslinked polymer-TiO2-graphene composites. The data underlies figures and supplementary figures from the associated research paper. It is available from the corresponding author upon request or via a provided Source Data file.
AstraZeneca (Poland) researcher J. Petersen contributed this dataset describing the crystal structure of PI3Kgamma bound to a dihydropurinone inhibitor (compound 4). The description indicates the inhibitor showed monotherapy activity in murine xenograft models and regressions when combined with DNA damage inducers or PARP inhibition. These data supported progression into a clinical study identified as NCT03907969.
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.