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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
Nuclear magnetic resonance (NMR) spectra for a series of prepared chemical compounds. The dataset, authored by Tomas Chlupaty, is a 122.8 MB ZIP file containing spectra related to the reinvestigation of carbodiimide guanylation reactions. It was last updated on May 4, 2026, and is shared under a CC-BY-4.0 license.
A book examining regulation, fluid impacts, and benthic life dynamics in ocean margin systems. The dataset is hosted by the Australian Ocean Data Network and was last updated on 2026-04-16. The content focuses on processes shaping transitional zones between oceans and continents.
Proteomic data supporting a study of the super-fast muscle gene expression program and the biophysical consequences of myosin binding protein-H family members. The dataset includes differentially expressed genes, all detected peptides, and all detected proteins, compiled by David Barefield. The files were last updated on April 20, 2026.
A small dataset of 5.5 KB, last updated on April 29, 2026, provides identities, molecular weight, and predicted inhibitory constants for a set of selected chemical compounds. The dataset was authored by Juliana Amorim and is shared under a CC-BY-4.0 license on figshare. The exact number of compounds and the source of the predictions are not detailed in the available metadata.
812.2 KB of chemical data compiled by Juliana Amorim and last updated in April 2026. This Excel file contains a list of compounds selected based on their pharmacophoric features, which are structural patterns associated with biological activity. The dataset is shared under a permissive CC-BY-4.0 license.
Predicted activity values for chemical compounds that fall within a defined applicability domain and activity range. The dataset is a 596.1 KB Excel file authored by Juliana Amorim and shared under a CC-BY-4.0 license. It was last updated on April 29, 2026.
A list enumerates natural extracts and polyphenolic compounds analyzed in a specific study. The dataset is a 5.5 KB Excel file authored by Dylan Lambert and shared under a CC-BY-4.0 license. It was last updated on April 29, 2026.
Dylan Lambert's 9.5 KB Excel file lists the primary compounds identified and characterized in the CWE. The dataset was last updated on April 29, 2026, and is shared under a CC-BY-4.0 license on figshare. Its small size suggests it is a focused summary rather than a large-scale collection.
ChEMBL 36 contains over 2.4 million bioactive molecules from the manually curated ChEMBL database. The dataset was converted to HuggingFace format by user lukaskim and includes canonical SMILES representations. It was last updated on the platform in May 2026.
Surface structure data supporting a research paper on electrocatalysts. The dataset is 1.4 MB in size and was authored by Zhenbin Wang. It was last updated on April 22,我们发现一个错误，输入中的日期是2026-04-22，这是一个未来的日期。根据事实性协议，我不能直接陈述这个未来日期，因为它可能是一个输入错误。我应该将其视为一个未知或无效的日期。因此，我将调整措辞。 2026.
A high-throughput screening campaign identified a novel non-prostanoid chemotype for the EP4 receptor, a target linked to intestinal homeostasis. Lead compound 11a demonstrated efficacy in a mouse model of inflammatory bowel disease and was profiled in pharmacokinetic studies. The dataset, authored by Heidi L. Perez, was last updated in April 2026.
A list of bioactive compounds identified from the microalgae species Arthrospira platensis (Spirulina) and Chlorella vulgaris. The dataset was authored by Eman Y. Mohammady and last updated on April 28, 2026. It is a small 5.5 KB Excel file.
565 genes encoding excreted-secreted proteins were identified in the zoonotic hookworm Ancylostoma ceylanicum. The dataset, created by Erich M. Schwarz and last updated in March 2026, compares gene activity in hookworms infecting normal versus immunosuppressed hamster hosts, identifying 1,951 positively immunoregulated genes in mature adult intestinal tissues. This work aims to find potential vaccine targets and understand virulence factors in parasitic nematodes.
Comprising preclinical data for the JAK1 inhibitor compound YYSW001, including its IC50 of 6 nM and >50-fold selectivity over JAK2. It reports 61.8% oral bioavailability and efficacy results from rat collagen-induced and adjuvant-induced arthritis models. The dataset is 5.3 KB in size, but the row and column counts are unknown.
A cohort dataset for mass spectrometry proteomics analysis, containing age and sex information for matched samples. The dataset was authored by Cortney Gensemer and last updated on April 28, 2026. It is a small, 11.1 KB Excel file available under a CC-BY-4.0 license.
Regression outputs from quantitative structure–activity/property relationship modeling of Gastroesophageal Reflux Disease drug compounds. The dataset includes model performance metrics like R², F-statistic, and p-values, supporting reproducibility. Author Mythili V published the data on figshare with a CC-BY-4.0 license.
Neighbourhood degree-based topological indices computed from molecular graph representations of drug compounds used in the treatment of Gastroesophageal Reflux Disease (GERD). The dataset was authored by Mythili V and last updated on 2026-04-19. Each row corresponds to a molecular compound and includes calculated degree-based descriptors.
A 2026 study by L. Martin-Gondre investigates the thermodynamic stability of N2 clathrate hydrates in sI and sII structures at 0 K. The dataset contains results from density functional theory calculations using several exchange-correlation functionals, analyzing properties like lattice parameters, bulk moduli, and convex-hull energies. It provides a first-principles framework for understanding hydrate stability under pressure.
A 2026 study by David Morgan reports the development and evaluation of benzofuran oxoacetic acid compounds as non-nucleotide EPAC1 activators. The dataset includes synthesized analogues, their binding engagement with EPAC isoforms, and cellular assay results measuring Rap1-GTP increases and antifibrotic effects.
Computational data from a study proposing DdpMPyPEPhU as a novel multitarget drug candidate for breast cancer. The research generated 14,750 derivative compounds through molecular enumeration and evaluated binding affinities for three protein targets. The dataset includes docking scores, MM-GBSA energies, and results from molecular dynamics simulations.