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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
Three-dimensional SDF files of ADME/T approved plant compounds in PDB format. The dataset is 22.1 KB in size and was last updated on June 3, 2026. It was authored by Kasuni Karunarathne and is licensed under CC-BY-4.0.
Kasuni Karunarathne compiled a list of compounds identified via GC-MS analysis of a methanol extract from Tinospora cordifolia stems. The dataset is stored in an XLSX file of 21.4 KB and was last updated on June 3, 2026. It is licensed under CC-BY-4.0.
9.5 KB Excel file contains binding affinities and non-covalent interactions for three compounds targeting the ASFV B175L protein. Kasuni Karunarathne published the dataset on figshare under a CC-BY-4.0 license. The dataset was last updated on June 3, 2026.
9.5 KB of predicted pharmacokinetic properties for selected compounds, generated using SwissADME. The dataset was authored by Kasuni Karunarathne and is available under a CC-BY-4.0 license. It was last updated on June 3, 2026.
A 9.5 KB Excel file containing predicted toxicity profiles for selected compounds. Kasuni Karunarathne generated the predictions using ProTox 3.0 and DataWarrior software. The dataset was last updated on June 3, 2026.
Two lead compounds, catechin gallate and bilobetin, are identified for the reovirus attachment protein σ1. The dataset includes their names, PubChem CIDs, binding affinity scores, and details of non-bonded interactions. It was uploaded by Eitu Dey to figshare in June 2026.
Pharmacokinetic and toxicity data for the lead compounds catechin gallate and bilobetin. The dataset is a 9.5 KB Excel file authored by Eitu Dey and last updated on June 3, 2026. It is available under a CC-BY-4.0 license.
A computational dataset analyzing 17,967 phytochemicals from the IMPPAT database for potential PD-1 inhibition. The work by Neha Sharma employs consensus molecular docking, 300-ns molecular dynamics simulations, and density functional theory calculations. The dataset was last updated on April 22, 2026.
17,967 phytochemicals from the IMPPAT database were screened via consensus molecular docking across seven algorithms, 300-ns molecular dynamics simulations, density functional theory calculations, and ADME profiling. The dataset, created by Neha Sharma and last updated on 2026-04-22, ranks compounds for their potential as direct PD-1 inhibitors, with the lead compound identified as IMPHY004834 (Mahuannin D). It is a 5.5 KB XLS file shared under a CC-BY-4.0 license on figshare.
A research article describes the isolation and characterization of a new steroid and seven known analogues from the endophytic fungus Penicillium herquei WY-25, found in the plant Huperzia serrata. The structure was determined using HRESIMS, IR, UV, NMR, and single-crystal X-ray diffraction, and one compound showed inhibitory activity on nitric oxide production. The dataset, authored by Bei-Bei Zhang and last updated in May 2026, consists of a 21.4 MB DOCX file.
8.8 MB of computational chemistry data from figshare, authored by Kajal Balayan and last updated on 2026-05-04. The dataset contains results from Density Functional Theory (DFT) studies explaining the divergent reactivity of diazoalkanes with different N-heterocyclic carbene (NHC) frameworks, leading to either N2 elimination or dimerization.
A record IAST selectivity of 483.8 for Xe/Kr separation was achieved by novel flexible porous adsorbents (TBPOF-1 to TBPOF-4). This dataset from a 2026 figshare upload by Yinhui Li contains experimental and computational data supporting the study of a dynamic "recognition–resonance–capture" mechanism. It includes adsorption isotherms, kinetic studies, breakthrough experiment results, and supporting DFT/MD simulation data.
Juliana Amorim published results on 2026-04-29 from a pharmacophore and QSAR screening of 299,845 natural products. The work identified 1,978 compounds with predicted Ki values of 100 nM or lower, including 47 with sub-nanomolar predicted activity. Five representative compounds showed stable binding interactions in molecular dynamics simulations, indicating potential as antivirulence leads against Staphylococcus aureus.
A 2026 dataset by Rubi Moral on figshare describes synthesized adipic dihydrazide-based receptors with pyridine moieties. The data likely contains results from investigations into positional isomeric effects on selective metallogelation with Ag+ and Cd2+ ions. The study includes findings on in situ silver nanoparticle formation and the application of a gel for naked-eye detection of cadmium in real water samples.
Transition state and reaction pathway data for the decomposition of four solvents in high-concentration electrolytes. The data was generated using automated reaction discovery and microkinetic modeling at the ωB97X-D3/def2-TZVPP level of theory. It was authored by Esra Ulgey Akgun and published on figshare in April 2026.
Table 1_Low-flow-induced dynamization of river abstraction charges presents simulated abstraction costs and failure day risks from a hydro-economic modeling study. The model combines hydrodynamic river modeling with an abstraction cost model, using hydrological and economic inputs. The approach was tested using discharges of the middle Elbe River between 1990 and 2022.
Veera K. Bruce-Salmenkivi published a dataset on figshare in May 2026 containing screening results for catalytic amidation reactions. The 133.3 MB ZIP file likely contains data from screening ortho-functionalized arylboronic acids as catalysts for the direct condensation of amines and carboxylic acids. The dataset identifies (2-(piperidin-1-yl)phenyl)boronic acid (2-PPBA) as an optimal catalyst for producing amides.
Mabel Gonzalez published a dataset on figshare in April 2026 containing the top 10 loading values from the first principal component of a PCA analysis. The data originates from a study of the cryptically colored poison frog Colostethus imbricolus, where 76 common adducts were extracted from skin metabolite analyses, with 33 tentatively annotated as amphibian alkaloids.
Mabel Gonzalez's dataset contains 76 adducts from skin metabolite analyses of the poison frog Colostethus imbricolus. The data, last updated in April 2026, includes 33 adducts tentatively annotated as amphibian alkaloids and 25 matching natural products from the DNP. It was generated using TTX-targeted and untargeted profiling methods to investigate paralytic compounds.
A 40.9 MB dataset from figshare, uploaded by Bijaya Bagale and last updated on 2026-05-12. It contains experimental results on intramolecular C–H functionalization using rhodium catalysts with α-alkyl-α-diazoesters. The data likely includes yields and diastereoselectivity metrics for synthesizing various lactones.