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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,320 datasets
A pharmacophore-similarity-based QSAR method developed by Sivakumar Prasanth Kumar predicts group-specific biological activities for 3-hydroxypyridinone derivatives with antimalarial properties. The method uses 2D topological pharmacophoric descriptors to model how molecular fragments contribute to activity. This dataset likely contains the structural descriptors and predicted activity values used in the PS-QSAR study.
A kinetic study evaluating the influence of five dihydroxybenzenes and gallic acid on the decolorization of phenol red, chromotrope 2R, and methylene blue by Fenton systems. The work, authored by Cássia Sidney Santana, analyzed decolorization data using 1st order, 2nd order, and BMG kinetic models. It found that the phenolic mediators accelerated the reactions and that the fit of kinetic models depended on the iron catalyst used.
Xujun Li synthesized 15 novel-substituted 3-(benzylsulfanyl)-1H-1,2,4-triazol-5-ylamine and 10 novel-substituted 3-benzylmercapto-1,2,4-triazol derivatives based on phenazine-1-carboxylic acid (PCA). The dataset likely contains structural confirmation data from NMR, HRMS, and X-ray analysis, along with fungicidal activity results against plant pathogens in vitro and in vivo. Compounds 8b, 8c, and 8h showed better efficacy against rice blast than PCA in field experiments.
An automated procedure calculates solvent effects for a chemical reaction using all 179 solvents available in the SMD solvation model. The reaction of 2-bromoacetophenone with pyridine was used as a test case, and the model correctly predicted reactivity trends for five solvents with available experimental data. The study, authored by Ellen V. Dalessandro, points out that computational screening of large solvent sets is a viable approach for chemical reaction optimization.
A 25.6 MB dataset from figshare, authored by Yifei Zhang and last updated on June 3, 2026, documents the stereoselective total synthesis and structural revision of the cytotoxic styryllactone (−)-garvensintriol. The work used single-crystal X-ray diffraction and DFT calculations to revise the stereochemistry and lactone ring size of the natural product. The revised structure was confirmed by synthesis and found to be identical to another known compound, (−)-3-deoxycardiobutanolide.
Research data from a study investigating the antimalarial potential of Poincianella pluviosa leaves. The dataset likely contains results from bioassays against chloroquine-resistant Plasmodium falciparum and cytotoxicity tests on HepG2 cells. The work was conducted by Jacqueline Elis de Souza and published via paperswithcode.
Chitosan-based solids were synthesized and evaluated as catalysts for esterification reactions. The materials were modified via acid hydrolysis using HCl or H2SO4 to enhance Bronsted acidity and characterized for activity and stability. Juliana Oliveira Cidreira authored this research, which notes catalyst instability due to leaching of active species.
600 MHz 1H NMR spectrometry analysis of skeletal muscle, liver, and serum from pathogen-free, conventional, and germ-free mice. The data was manually corrected for phase and baseline distortions and referenced to an internal chemical shift standard. The dataset was contributed by Shawon Lahiri and is available under an Open Access license.
Geovanne L. De Assis prepared a nickel-cerium layered double hydroxide nanomaterial for electrocatalytic glycerol oxidation. The dataset likely contains electrochemical characterization data, such as cyclic voltammetry and impedance spectroscopy results, for the Ni0.8Ce0.2-LDH catalyst. The material's properties, including nanoparticle size and crystallinity, are described in the associated research paper.
Piperidine alkaloids from the venom glands of Solenopsis invicta and S. saevissima fire ants were analyzed. Francisca Diana da Silva Araújo determined the absolute configuration of 2,6-dialkyl-piperidines using chiral gas chromatography with a flame ionization detector (GC-FID). The data groups Southeastern Brazil species based on stereoisomer profiles, showing S. saevissima produces four stereoisomers of specific piperidines while S. invicta venom primarily consists of a single enantiomer.
ToxCML is a hybrid computational platform predicting 18 toxicity end points for 54,601 unique chemicals. The framework combines multiple molecular representations with machine-learning-based QSAR and read-across models, achieving reported AUC scores of approximately 0.86–0.99. The dataset was published by Fauzan Syarif Nursyafi on figshare in April 2026.
ToxCML is a hybrid computational platform predicting 18 toxicity end points for 54,601 unique chemicals. The framework combines multiple molecular representations with machine-learning-based QSAR and read-across models, achieving reported AUC scores of approximately 0.86–0.99. The dataset was published by Fauzan Syarif Nursyafi on figshare in April 2026.
ToxCML is a hybrid computational platform predicting 18 toxicity end points for 54,601 unique chemicals. The framework combines multiple molecular representations with machine-learning-based QSAR and read-across models, achieving reported AUC scores of approximately 0.86–0.99. The dataset was published by Fauzan Syarif Nursyafi on figshare in April 2026.
54,601 unique chemicals with predicted toxicity for 18 end points. The dataset was created by Fauzan Syarif Nursyafi and published on figshare in April 2026. It results from a hybrid computational platform combining consensus QSAR and read-across models.
ToxCML is a hybrid computational platform predicting 18 toxicity end points for 54,601 unique chemicals. The framework combines multiple molecular representations with machine-learning-based QSAR and read-across models, achieving reported AUC scores of approximately 0.86–0.99. The dataset was published by Fauzan Syarif Nursyafi on figshare in April 2026.
Kinetic, stoichiometric, and computational data from a study of a bismuth-palladium pincer complex catalyzing aldol-type coupling reactions. The dataset includes results from density functional theory calculations and microkinetic modeling to establish a design principle for suppressing thermodynamic trapping. It was authored by Gongfang Hu and last updated on 2026-05-18.
Gongfang Hu published mechanistic data on palladium-catalyzed aldol reactions in May 2026. The dataset likely contains kinetic, stoichiometric, and computational results from studies of a bismuth-palladium pincer complex catalyst. It includes density functional theory calculations and microkinetic modeling to establish design principles for suppressing thermodynamic trapping.
Seven novel compounds called SDIPTACs were designed to inhibit HIV-1 replication by inducing artificial dimerization of the DCAF1 protein. Biophysical data and crystal structures for four DCAF1-SDIPTAC-DCAF1 ternary complexes are included, revealing details on complex stability and conformation. The dataset, authored by Mark F. Mabanglo and shared on figshare in May 2026, supports the development of therapeutics for HIV and other diseases.
A sequential catalytic system combining asymmetric aminocatalysis with iodine catalysis is described. The dataset, 27.9 MB in size, was authored by Pooja Goyal and last updated in June 2026. It likely contains experimental results for the synthesis of chiral spirodihydrobenzofuran-pyrazolones.
A 104.4 KB dataset from figshare, last updated on June 2, 2026, details a nickel-catalyzed reductive cyclization reaction. The data, authored by Yuki Ando, supports a study reporting the conversion of phenyl esters to cyclic ketones under mild conditions. It includes results from mechanistic investigations combining density functional theory (DFT) calculations and experimental studies.