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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,028 datasets
1.39 million structural fragments inform an AI-driven protein-engineering framework for biocatalyst development. The dataset, authored by Pravin Kumar R and last updated in May 2026, details the prediction and validation of productive enzyme substitutions. Five AI-prioritized enzyme variants, each containing nine mutations, were evaluated and scaled to 7 L fermentation.
Pravin Kumar R published a dataset on figshare in 2026 detailing an AI-driven protein-engineering framework. The work describes a dataset of 1.39 million structural fragments used to predict productive enzyme substitutions for biocatalysis. It reports results from evaluating five AI-prioritized enzyme variants for the synthesis of sitagliptin.
Lapo Renai provides supplementary data tables supporting a wide-scope PFAS suspect screening and retrospective reanalysis of LC-HRMS exposomics datasets. The repository contains CSV files documenting the suspect list construction, filtering steps, and identification of homologous series across two datasets. The data was last updated on May 7, 2026.
Nuclear Magnetic Resonance Free Induction Decay data supports a 2026 Chirality article on synthetic glyco-peptoids. The 31.6 MB dataset, shared under CC-BY-4.0 by Gaetano Angelici, likely contains spectral data for compounds designed to self-assemble into nanomaterials. This data enables the exploration of structure-property relationships for potential drug delivery excipients and membrane protein stabilizers.
Tengfei Kang published data on catalytic enantioselective dearomatizing Wittig rearrangements on figshare in May 2026. The dataset likely contains experimental results and computational insights for divergent reaction pathways. The file size is 119.3 KB.
Ten Fe(IV)O complexes were investigated using density functional theory and multireference ab initio calculations to obtain reference activation free energies for methane activation. The dataset, authored by Vic Austen and last updated in May 2026, likely contains computational results from this study. Findings include a predicted promising catalyst and benchmarking of DFT functionals against multireference barriers.
CRIM is an integrative scoring function for the Rosetta software that combines low-resolution cryo-electron microscopy density with ion mobility mass spectrometry-derived restraints to improve protein structure prediction. The dataset, authored by Jacob B. Howard and updated in May 2026, contains results from testing on an ideal set of 60 proteins and an experimental set of 54 proteins. It is a 12.9 KB XLSX file shared under a CC-BY-NC-4.0 license on figshare.
A systematic investigation of Zinc(II) coordination chemistry with picolinate and seven β-amino alcohols. The dataset includes characterization data for novel compounds synthesized via a straightforward route, with structures confirmed by infrared and 1H NMR spectroscopy, elemental analysis, mass spectrometry, and single-crystal X-ray diffraction. Selected tris-chelates displayed moderate antibacterial activity against S. epidermidis, with MIC values from 32 to 64 μg/mL.
A metabolomic database from a 2020/37/N/NZ9/03312 grant-funded study. It contains data on metabolic alterations in L3 larvae of Anisakis simplex induced by albendazole, ivermectin, and pyrantel, as well as their excretory/secretory metabolites. Data was generated using ultra-performance liquid chromatography coupled with mass spectrometry (UHPLC–MS) and analyzed with bioinformatics tools including Gene Ontology and KEGG pathway enrichment.
A 287.6 KB dataset containing results from a study using dispersive liquid-liquid microextraction and gas chromatography-mass spectrometry to detect Bisphenol A. The method achieved detection and quantification limits of 0.54 and 1.80 ng/mL, respectively, and was applied to commercial bottled water, cola, soda, and fruit juice samples. The dataset was authored by Maruf Hurşit Demirel and last updated on 2026-05-08.
Three fatal intoxication cases involving the synthetic cannabinoid ADB-BUTINACA are documented, with post-mortem concentrations measured across 11 biological matrices. The dataset includes femoral blood concentrations ranging from 4.2–8.2 ng/mL and heart blood from 5.7–11 ng/mL, along with tissue and fluid measurements. It was created by Annette Zschiesche and last updated on 2026-05-13.
Jennifer M. Frost published a dataset on figshare in May 2026 detailing the discovery of fosigotifator, a prodrug eIF2B activator. The 2.7 KB CSV file contains data related to improving the drug-like properties of ISR inhibitors, specifically solubility and absorption. This work is part of a research effort to develop clinical candidates for modulating the integrated stress response.
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.
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.
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.
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.
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.