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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
Over 46,000 ubiquitylated peptides were identified via mass spectrometry in Mycobacterium tuberculosis-infected macrophages. This dataset, created by Tina Truong and last updated in March 2026, includes roughly 400 peptides with CBL-dependent ubiquitylation. It reveals thousands of new ubiquitin-mediated signaling events and identifies FAF2 as a key regulator of immune signaling.
Over 46,000 ubiquitylated peptides identified via mass spectrometry in Mycobacterium tuberculosis-infected macrophages. The data includes roughly 400 peptides with CBL-dependent ubiquitylation, revealing potential substrates for the ubiquitin ligase CBL. This dataset was authored by Tina Truong and last updated in March 2026.
Supplementary data for a study on novel FAM20C gene variants causing Raine syndrome. The dataset is published on figshare under a CC-BY-4.0 license by author Ewelina Lazarczyk and was last updated on 2026-04-21. The file is 10.6 KB in size and is in XLSX format, suggesting a tabular structure.
Supplementary data for a study on ftaxilide-conjugated vinylphosphonic acid-modified hydroxyapatite nanohybrids. Published by Hassam Akram Khan on figshare in May 2026. The dataset likely contains computational results from Density Functional Theory simulations.
A collection of computational and experimental data supporting the first enantioselective hydroamination of methylene cycloalkenes. It includes results from a machine-learning model based on universal descriptors and data-augmentation, as well as findings from deuterium-labeling experiments and density functional theory calculations. The data is associated with a palladium-catalyzed reaction producing chiral tertiary amines.
Integrated Transcriptomic and Metabolomic Profiling provides molecular insights into metabolite dynamics during flower development in Chinese jujube and sour jujube. The dataset profiles 369 volatile and 1,840 nonvolatile metabolites identified via GC-MS and UHPLC-ESI-MS/MS, authored by Shipeng Li and published in 2026.
A 2026 study isolated and characterized a new limonoid compound, 11α-hydroxydysobinin, from Chisocheton macrophyllus seeds. The research includes structural data from HR-ESI-MS, UV, IR, NMR, and ECD analysis, along with cytotoxic activity test results against MCF-7 breast cancer cells. The dataset comprises a 2.1 MB DOCX file authored by Nurlelasari.
A 2026 study by Ivan V. Moskalenko investigates reactive oxygen species photogeneration in melamine barbiturate crystals. The dataset includes experimental results from EPR spectroscopy, showing a singlet oxygen steady-state concentration of (1.2 ± 0.3) × 10^–14 M under UV irradiation, and data from a novel TEMPO-ol probe method for detecting short-lived radicals. Quantum chemical modeling results on radical reaction pathways are also likely included.
A 2026 dataset from figshare by Heli Cheng details the directed evolution of an 'ene'-reductase enzyme. The data likely contains results from repurposing the enzyme GsOYE from Galdieria sulphuraria into isomerases for synthesizing chiral allenoates. The study produced mutants enabling enantiodivergent synthesis and subsequent cycloaddition reactions to create complex polycycles.
Aidan J. Murray reported two novel silyl-substituted stannylenes and their reactions with gold complexes. The dataset likely contains structural and synthesis data for these organometallic compounds. The data was last updated on March 19, 2026.
William B. Hughes published a benchmark dataset for density functional theory applied to triplet state reactivity in March 2026. The TRIP50 dataset contains computed barrier heights and thermodynamic values for 50 organic reactions, evaluated using 45 functionals against high-level DLPNO–CCSD(T) reference calculations. The study also addresses common convergence errors in triplet SCF calculations.
Degree-based topological indices computed from molecular graph representations of drug compounds used to treat Gastroesophageal Reflux Disease (GERD). The dataset was created by author Mythili V and was last updated in April 2026. It includes descriptors such as the First and Second Zagreb Indices, Randić Index, and Atom-Bond Connectivity Index.
A dataset from figshare on bio-inspired relay catalysis for aqueous redox flow batteries. The 46.0 MB XLSX file was authored by Jiafeng Lei and last updated on April 13, 2026. The dataset is shared under a CC-BY-4.0 license.
685 bytes of CSV data from a 2026 study details the synthesis and screening of nitidine derivatives for cancer immunotherapy. Author Qun Wang describes a one-pot method using visible light catalysis to produce phenanthridine compounds, with activity screening identifying derivative e24 as a potent PD-L1 degradation agent targeting CSN5. The dataset supports the reported antitumor effects observed in Lewis tumor and MC38 mouse models.
EDU-CHEMC is a dataset of handwritten chemical structure images paired with structure-specific markup annotations. The dataset was released by author ConstantHao and was initially proposed in a paper titled 'Handwritten Chemical Structure Image to structure-Specific Markup Using Random Conditional Guided Decoder'. It was last updated on Hugging Face on April 10,我们发现2026.
Supplementary materials for a Journal of Dairy Science manuscript. The dataset contains tabular data from an in vitro evaluation of compounds affecting ruminal fermentation and methane production. It was authored by Alice Peres Assumpcao and last updated on April 17, 2026.
546 chemicals with values for 8 molecular descriptors used to predict acute aquatic toxicity towards Daphnia Magna. The dataset was developed by Davide Ballabio, Matteo Cassotti, Viviana Consonni, and Roberto Todeschini for quantitative regression QSAR modeling. It contains no missing values and is licensed under CC-BY-4.0.
Docking scores from AutodockVina for phytocompounds against the FemA protein of Staphylococcus aureus. The dataset was published by Md. Nazmussakib Shuvo and was last updated in April 2026. It is a small dataset, approximately 5.5 KB in size, stored in an XLS file.
Docking scores for phytocompounds against the FemA protein of Staphylococcus aureus, calculated using the Swissdock tool. The dataset was created by Md. Nazmussakib Shuvo and was last updated in April 2026. It is a small dataset, approximately 5.5 KB in size, stored in an XLS file.
Poland-based research provides spectroscopic characterization metadata for novel zinc compounds. The dataset supports a 2025 publication in the Journal of Physical Chemistry Letters on excited state dynamics and emission properties. It likely contains tabular data detailing spectroscopic measurements for silsesquioxane-salphen-based zinc compounds.