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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,313 datasets
A review paper discusses analytical methods for studying metal complexes with biomacromolecules. The work by J. Szpunar of the Centre National de la Recherche Scientifique evaluates techniques like size-exclusion chromatography and HPLC coupled with atomic spectrometry and mass spectrometry. Applications to real-world sample analysis are reviewed.
22,153 AI-generated, novel, drug-like small molecules are provided as RDKit-verified SMILES strings. The dataset was created by MKEChem and was last updated on July 6, 2026. Each molecule has been validated for chemical validity and novelty against 4,643,595 known compounds from sources like MOSES, ZINC-250k, and ChEMBL.
A dataset describing the synthesis and evaluation of 40 novel pyridoimidazolyl sulfonamide derivatives as potential gout therapeutics. The data was authored by Xiaoyu Shi and last updated on 2026-05-26. It focuses on a lead compound, designated '2', which demonstrated potent URAT1 inhibition and anti-inflammatory activity in preclinical models.
Over 300 microcystin compounds extracted from the CyanoMetDB chemical database, most of natural origin. The dataset was compiled by L. Janssen of Eawag and published by Hiba Mohammed Taha of the University of Luxembourg. It includes updates to chemical identifiers from sources like the EPA CompTox Chemicals Dashboard and PubChem.
Two pollen samples collected by Apis mellifera bees were analyzed for chemical composition and bioactivity. Palynological analysis showed the predominant pollen was from Fabaceae species (42.3% in sample I and 50.6% in sample II). The investigation, authored by Francisco Rodrigo de Lemos Caldas, identified specific polyamine derivatives and biflavonoids using UPLC-DAD-QTOF-MS/MS and reported antiradical and antimicrobial activities.
Australian Ocean Data Network hosts a dataset examining macrobenthic activity and its effects on biogeochemical reactions and fluxes. The data likely contains information on processes shaping ocean margins, including the dynamics of benthic life at and below the seafloor. The dataset was last updated on 2026-06-27.
A series of N-(1,2,3,4-tetrahydro-3-isoquinolinylmethyl)benzamides, potent μ-opioid receptor agonists, has been discovered. The most promising compound, BPR1M492, demonstrated potent in vivo antinociception at 0.027 mg/kg, offering rapid pain relief within 5 minutes of subcutaneous injection. The dataset was authored by Po-Wei Chang and last updated on June 1, 2026.
Li Xian published a dataset on figshare on June 3, 2026, describing six ophiobolin derivatives isolated from the endophytic fungus Penicillium ochrochloron YT2022-65. The data includes structural elucidation results from HRESIMS and NMR, as well as cytotoxicity screening results against four human cancer cell lines. The dataset is 4.7 MB and available under a CC-BY-4.0 license.
A 27.3 KB Excel file containing a review of targeted liquid chromatography–mass spectrometry (LC–MS) methods for livestock metabolomics. The review, authored by Kangkang Xu and last updated in June 2026, focuses on applications in ruminants and swine over the past decade. It covers sample preparation, instrumentation, method validation, and emerging trends like multiomics studies.
Metabolomic analysis of exhaled breath samples from patients suspected of asthma, collected using the ReCIVA system. The 3.0 MB dataset includes repeated breath and background samples analyzed via thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS). Author Agnieszka Turlo published the data under a CC-BY-4.0 license on figshare.
Analyses of Hibiscus rosa-sinensis and Hibiscus syriacus flowers show a high correlation between their phytochemical compounds and antioxidant activity. The dataset quantifies chemical composition, pectin, and phytochemicals like total polyphenols, anthocyanins, and ascorbic acid from samples collected in Porto Alegre, Brazil, in the first half of 2013. Researcher Analú Barbosa da Silva conducted the study, which suggests these flowers have significant nutritional value as a non-conventional food source.
An Excel sheet details conditional probability calculations for the SAR Matrix method, referencing Figure 3 of the publication by Gupta-Ostermann et al. It includes informative SARMs from the PRISM library, though proprietary restrictions exclude structural compound data. Key and value fragments of SARMs are provided with identifiers.
An up-to-date version of three MMP-based data sets derived from compounds in the latest release of ChEMBL includes activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based on retrosynthetic rules. The data is provided in eight different files, with compound activities incorporated in RECAP-MMPs files and substituted fragments provided for transfer series. All data is provided in canonical SMILES representation on a per-target basis separately for Ki and IC50 subsets.
Jenny Balfer at the University of Bonn curated 31 data sets from ChEMBL version 17 for regression modeling. The data contains compounds active against human targets in direct inhibition/binding assays with high confidence scores and Ki values below 100 micromolar. Duplicates, pan-assay interference compounds, and other reactive molecules were removed, and only sets with at least 500 compounds were included.
884 kinase-inhibitor complex structures from the Protein Data Bank are classified by crystallographic binding mode. The dataset also lists 105 three-dimensional activity cliffs formed by kinase inhibitors, with corresponding potency data, and provides 2D structural analogues of cliff-forming inhibitors identified from the ChEMBL database. It was assembled by Norbert Furtmann at the University of Bonn.
13,886 sdMMP-cliffs and 8,140 sdRMMP-cliffs across 93 and 73 biological target sets, respectively, are provided. The data, compiled by Huabin Hu at the University of Bonn, includes ChEMBL IDs, target names, PubChem assay IDs, and SMILES representations for active and inactive compounds forming activity cliffs.
Ye Hu from the University of Bonn presents three MMP-based data sets derived from the latest release of the ChEMBL database. The data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based on retrosynthetic rules. Structural data and information are provided in eight different files comprising the three data sets, with compounds represented in canonical SMILES on a per-target basis for Ki and IC50 subsets.
10,060 multi-kinase inhibitors and their selectivity profiles across 141 human kinases, derived from ChEMBL23 high-confidence data. The dataset reports 596 protein kinase pairs, each with UniProt IDs, shared inhibitors, and pIC50 potency values. It was compiled by Filip Miljković at the University of Bonn.
These datasets contain tieline information for generic three-compound mixtures in liquid-liquid equilibrium, including an ionic liquid and two organic molecules. The data was collected from the ILThermo database and transformed to model molar fractions, with separate training, optimization, and test sets randomly generated to ensure chemical system uniqueness. Author Gonçalo V. S. M. Carrera compiled the information, which focuses on molar and weight fractions.
Fifteen different amorphous niobium oxide structures are contained in this dataset. Nine structures have Nb2O5 stoichiometry, while six are defect structures with oxygen or niobium vacancies or interstitials. The dataset was created by Thomas F. Harrelson of Lawrence Berkeley National Laboratory using ab-initio molecular dynamics and geometry optimization.