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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,330 datasets
Known as identified as QSAR-TID-12415 from the OpenML platform. No descriptive metadata, column definitions, or sample data are available.
Identified as QSAR-TID-12949 from the OpenML platform. No descriptive metadata, column details, or row count are available.
Identified as QSAR-TID-10878 from the OpenML platform. No descriptive metadata, column information, or row count is available.
A resource from the OpenML platform with the identifier QSAR-TID-17106. No descriptive metadata, column information, or sample data is available.
Identified as QSAR-TID-10113 from the OpenML platform. No information is available regarding its contents, size, structure, or origin.
Serving as identified as QSAR-TID-12475 from the OpenML platform. No descriptive metadata, column information, or row count is available.
This dataset details a photocatalytic strategy for synthesizing heteroaromatic trifluoromethyl ketones. The protocol demonstrates the key Minisci coupling reaction across more than 10 unique heterocyclic classes, including pyridines, pyrazines, and quinolines. The data is provided in an XLSX file and was authored by Kyra L. Samony.
Replicated emission factors for a wide range of trace gases measured during controlled laboratory burning experiments. The data covers multiple Canadian boreal forest fuel types, including Ponderosa pine, mulch, grass, and peat, under dry and wet conditions. This dataset was produced as part of the Biomass Burning Canada (BBCan) campaign and supports the manuscript "Characterization of Trace Gas Emissions from Controlled Laboratory Burning of Canadian Boreal Forest Fuels."
A 2026 study by Bo Yang presents a dataset for predicting the performance of acidic copper plating levelers. It includes experimental Dissolution Peak Decrease Amount (DPDA) values and DFT-calculated adsorption energies (E_ads) as targets, with 24 theoretical molecular properties as features. The framework was used to screen 29,785,186 compounds and identify five novel levelers.
75 oceanographic stations measured orthophosphate, nitrite, nitrate, ammonia, and silicic acid concentrations during the 1989 North Atlantic Pilot Project. The Netherlands contributed this dataset from the R.V. Tyro Leg 1 cruise, with analysis performed on Technicon Traacs 800 autoanalyzers. Approximately 1500 total samples were analyzed, with 400 reruns for phosphate.
A series of novel disubstituted l-prolinamide derivatives were designed and synthesized to target PI3Kα, a protein frequently mutated in cancers. The dataset includes biological evaluation data, showing compound 26 exhibited high selectivity over other PI3K isoforms (1268-fold over PI3Kβ). It was authored by Yunxia Wang and last updated on March 18, 2026.
Edward Browne published raw data supporting a study on HIV latency. The data likely contains results from a chemical screen of chromatin-targeting compounds. The dataset was last updated on May 18, 2026.
QSAR-TID-11 is a dataset curated by the TabArena team for evaluating predictive machine learning models on independent and identically distributed tabular data. The intended task is regression, and the data originates from a 2015 study on meta-learning for drug design. The original source is a Meta-QSAR study published by Olier et al. in 2018.
285.9 KB of molecular structure data in PDB format from a study on nitidine-derived phenanthridine compounds. The dataset supports research into a novel PD-L1 degradation agent, e24, which targets CSN5 to enhance antitumor immunity, as validated in Lewis tumor and MC38 mice models. The data originates from a 2026 figshare upload by author Qun Wang under a CC BY-NC 4.0 license.
Performance metrics for machine learning models used in QSAR/QSPR analysis of Gastroesophageal Reflux Disease (GERD) drug compounds. The dataset, created by Mythili V, was last updated in April 2026. Each row corresponds to a model, detailing its algorithm, target property, and validation scores.
59.7 KB of data details a novel synthetic pathway for 1H-isoindolynes, a new class of aryne compounds. The dataset, authored by Niklas Kraemer, includes insights from reaction mechanism analysis using ¹H NMR spectroscopy and density functional theory calculations. It documents a one-pot, ambient temperature, three-component cascade reaction yielding isoindolyne adducts.
Anita Cinco's 2026 communication details the synthesis and characterization of a novel square planar nickel(II) complex. The dataset includes X-ray crystal structure coordinates, full NMR characterization data, and results from DFT calculations and control experiments. The file size is 43.3 KB, containing XYZ format data for the isolated compound.
A computational chemistry dataset from figshare, authored by Amir Ali and last updated in April 2026. It contains molecular docking results for 57 traditionally used compounds against the enzyme alpha-glucosidase. The top 10 compounds are selected based on their docking scores.
A 9.5 KB Excel file containing molecular docking results for compounds targeting sucrase. The dataset, authored by Amir Ali and last updated in April 2026, lists the top 10 compounds selected based on their docking scores. It is shared under a CC-BY-4.0 license on the figshare platform.
Ten compounds were selected based on the best molecular docking scores with the enzyme alpha-amylase. The dataset, created by Amir Ali and last updated in April 2026, is a 9.5 KB XLS file containing results from a computational docking study. The work is licensed under CC-BY-4.0 and shared on the figshare platform.