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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
627 datasets
Transcriptomic analysis reveals focal adhesion and cholesterol biosynthesis pathways were significantly altered in proximal tubule epithelial cells exposed to benzalkonium chloride. Marie N. Brzoska published this dataset on figshare in May 2026, containing data from a 3D microphysiological system and 2D cell cultures. The 1.8 MB Excel file likely contains gene expression or pathway analysis results.
2.2 KB of data on the PROTAC degrader M9101, including its DC50 value of 2.3 nM in MD-MBA-231 cells. The dataset, authored by Yulin Mao and last updated in May 2026, originates from a study demonstrating the development of a selective kinase degrader from a promiscuous inhibitor. It highlights a chemical tool for probing noncatalytic kinase biology.
A dataset from figshare describes the discovery of novel nitrogen-containing fused heterocycles as potent dual cyclooxygenase (COX) inhibitors. The data includes in silico and in vivo results for compounds 19, 39, 70, and 73, which showed IC50 values ranging from 17.4–31.1 nM for COX-2 and 26.4–43.8 nM for COX-1, surpassing the reference drug celecoxib. The dataset was last updated on 2026-05-07.
A 2026 computational study by Wenqiang Qian integrates untargeted metabolomics and network pharmacology to explore licorice-derived compounds for knee osteoarthritis. UPLC-Q-TOF-MS/MS profiling identified 1,071 metabolites, and network analysis revealed 309 overlapping targets with osteoarthritis-related genes. The dataset likely contains results from molecular docking and dynamics simulations supporting multi-pathway intervention hypotheses.
ZJCK-6-72, a novel DYRK1A inhibitor, demonstrated an oral bioavailability of 78.03% and a brain-to-plasma ratio up to 4.63 in rats. The study, authored by Zhenshu Li and shared under a CC-BY-4.0 license on figshare in 2026, includes in vitro and in vivo ADMET profiling. It reports an acute toxicity LD50 of 233.9 mg/kg and identifies CYP1A2 and CYP2C19 as primary metabolic pathways.
Raw experimental data underlying a neuropsychopharmacology paper on targeted MTEP microinjections in the basolateral amygdala and nucleus accumbens. The dataset includes files for all figures in the main text and supplementary materials. Data was collected by Shaun Yon‐Seng Khoo and is available in multiple formats including Graphpad Prism, Excel, and CSV files.
Sudanese women undergoing infertility screening contributed demographic and clinical data, along with results from Giemsa staining and molecular tests on urine and high vaginal swabs for Chlamydia trachomatis. The dataset was created by Hajir Omer and is available via paperswithcode under an Open Access license. Participants are classified into primary and secondary infertility groups.
Survey data from incubated biotechnology companies in the state of São Paulo, Brazil, specifically the Ribeirão Preto and Piracicaba regions. The data were collected via questionnaires to analyze critical project factors and the appropriateness of project management approaches. The study was authored by Ian Marques Porto Linares and covers companies in agricultural, pharmaceutical, and industrial biotechnology fields.
Díaz, Diana presents data on the synthesis and biological evaluation of novel mesoporous silica nanoparticles functionalized with organotin(IV) complexes and targeting ligands. The dataset likely contains results from cytotoxicity assays performed on cancer cell lines (HeLa and MCF-7) and non-cancerous cell lines (Hek 293T and RPE-1). The data was last updated on 2026-06-28.
C2S-HBART, a novel conformalized heteroscedastic Bayesian framework, reduces the rate of confident but incorrect toxicity predictions from 12.02% to 1.8% compared to a baseline. The model was evaluated on the Tox21 dataset and provides statistically rigorous decision-support for preclinical screening. Author B. Özlüer Başer published the 17.4 KB text file on figshare in April 2026.
A network of 64 biological events and 94 documented relationships mapping the mechanistic progression of chemical-induced heart toxicity. The dataset was created by Luiz Ladeira by integrating data from the OECD AOP-Wiki and was last updated on 2026-05-18. It is hosted on an interactive, FAIR-aligned web platform to support human-relevant, animal-free testing strategies.
Débora Marques published a dataset on figshare in May 2026 detailing an in silico drug repurposing study for Candida albicans. The dataset likely contains results from screening 245 predicted membrane transport proteins and 59 selected drugs for efflux-modulating potential. Findings include identification of drugs like amlodipine and fluoxetine as potential efflux inhibitors.
A study by Débora Marques, last updated in May 2026, used an in silico drug repurposing approach to identify potential efflux pump inhibitors in the fungal pathogen Candida albicans. The dataset likely contains results from screening 59 drugs, including minimum inhibitory concentrations and adjuvant effects with fluconazole. The work identified amlodipine, fluvoxamine, and fluoxetine as potential efflux inhibitors.
Table 3_Identification of efflux inhibitors through a drug repurposing strategy in Candida albicans.xlsx contains results from an in silico and in vitro screening study. The research screened 245 predicted membrane transport proteins and tested a subset of 59 drugs for efflux-modulating potential against Candida albicans. The dataset was authored by Débora Marques and last updated on 2026-05-18.
1,819 drug compounds refined from an initial set of 12,457 DrugBank entries using Uniform Manifold Approximation and Projection (UMAP) dimensionality reduction. The dataset was created by Rui Zhang and last updated on 2026-05-22. It prioritizes molecular diversity by eliminating structurally redundant compounds.
Ying Guo's dataset contains results from a pilot study evaluating an AI-assisted World Café teaching model for graduate clinical pharmacology. The study involved 56 first-year master's students at Kunming Medical University and assessed teaching effectiveness through questionnaires, knowledge tests, and AI-generated scoring. The data was last updated on 2026-04-24.
56 first-year master's students participated in a pilot study at Kunming Medical University evaluating an AI-assisted World Café teaching model in a clinical pharmacology course. The study employed a multi-method assessment strategy including a questionnaire, knowledge test, and analysis of AI-generated scores. Results show improved post-test accuracy on depression etiology knowledge and high concordance between AI and instructor ratings.
Ying Guo's pilot study assesses an AI-assisted World Café teaching model applied to a graduate clinical pharmacology course at Kunming Medical University. The dataset likely contains results from a multi-method assessment involving 56 first-year master's students, including questionnaire responses, knowledge test scores, and AI-generated versus instructor-generated scores on case discussions. The study was published on figshare in April 2026.
A 2026 pilot study by Ying Guo from Kunming Medical University involving 56 first-year master's students. The study evaluates an AI-assisted teaching model's impact on knowledge acquisition and clinical decision-making in a graduate clinical pharmacology course. Results include student perception scores, pre- and post-test accuracy on depression etiology, and comparisons between AI-generated and instructor-generated assessment scores.
ProvBench — EGFR Bioactivity is a curated catalog of 28,689 original IC50/Ki bioactivity measurements for the EGFR protein (UniProt P00533, ChEMBL CHEMBL203). It was created by Ni3SinghR to demonstrate rigorous data provenance, metadata cataloging, and multi-source harmonization, and was last updated on 2026-06-29. The dataset contains 15,507 unique compounds and 11,107 compound/target consensus values.