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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
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.
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.
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.
Amir Ali's dataset is a library of 57 compounds identified through LC-MS analysis. All compounds are linked to their PubChem identifier and canonical SMILES representation. The dataset was last updated on April 3, 2026, and is shared under a CC-BY-4.0 license.
Ayesha Bibi published this dataset on figshare in April 2026. It contains a selection of compounds from the Jacaranda mimosifolia plant, analyzed for potential antitumor activities. The dataset is 5.5 KB in size and is available in XLS format.
Twelve active compounds from Jacaranda mimosifolia, each associated with degree scores. The dataset, authored by Ayesha Bibi, was last updated on April 3, 2026. It is a 5.5 KB XLS file available under a CC-BY-4.0 license.
ADME Analysis of Twelve screened compounds of J. mimosifolia is a small dataset shared by Ayesha Bibi on figshare. It contains pharmacokinetic property data for twelve compounds derived from Jacaranda mimosifolia, likely related to potential antitumor activities. The dataset was last updated on April 3, 2026.
Over 600 bisphosphine ligands from the ReaLigands library were screened using density functional theory calculations, data science, and experimental validation for transfer hydroformylation catalysis. The dataset contains computational and experimental results from a study by Jyothish Joy, published in 2026, aimed at identifying new Rhodium-based catalysts. It integrates DFT-calculated properties with experimental reactivity data to map the chemical space of potential catalysts.
Jyothish Joy's research dataset contains computational and experimental data for designing homogeneous transfer hydroformylation catalysts. The work involved density functional theory calculations, data science analysis, and experimental validation to screen over 600 bisphosphine ligands from a ReaLigands library. The dataset was last updated in March 2026.
Polygon features representing manmade constructions built for a specific purpose, such as bridges, dams, and aqueducts. The data is aggregated from the eu_open_data platform and originates from the Government Digital Service. The last update date and temporal coverage are unknown.
Experimental measurements from a 2025 project to decarbonize asphalt production using linear beam-down solar concentration. The data likely contains results from heating and drying reclaimed asphalt pavement (RAP) particles in a fixed bed using a compound parabolic concentrator (CPC). The dataset was recorded on 2025/04/23 by author Javier Villa Briongos.
This is the QSAR-TID-12898 dataset from the OpenML platform. No descriptive metadata, column information, or sample data is available.
This is the QSAR-TID-12780 dataset from the OpenML platform. No descriptive metadata, column information, or sample data is available.
A dataset titled QSAR-TID-12023 sourced from the OpenML platform. No information is available regarding its contents, size, structure, or authorship.