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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
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.
Four novel nitrogen-containing fused heterocycles were identified as potent dual COX-1/2 inhibitors, surpassing the reference drug celecoxib in vitro. The dataset includes promising preclinical candidates validated by in vivo studies showing antinociceptive and antiedema efficacy. It was authored by Li He and last updated on figshare in May 2026.
Li He reports a dataset on figshare containing structural and biological activity data for novel nitrogen-containing fused heterocycles designed as dual COX-1/2 inhibitors. The data includes in vitro IC50 values for compounds 19, 39, 70, and 73, which range from 17.4–31.1 nM for COX-2 and 26.4–43.8 nM for COX-1, and in vivo results including a 12.4% oral bioavailability for compound 73 in rats. The dataset was last updated on May 7, 2026.
Montreal river water samples collected in spring 2016 to assess acute toxicity several months after wastewater discharge from work on the Southeast Interceptor sewer. The dataset likely contains toxicity measurements from surface water monitoring. It was published by the Government and Municipalities of Québec under a CC-BY-4.0 license.
A sampling program by the Government and Municipalities of Québec assessed the effects of a spill on sediment quality. It compared analysis results from samples taken before, during, and after the spill near overflow outlets, fish habitats, and downstream deposition zones. The dataset was last updated on April 17, 2026.
A 21.3 KB Excel dataset from figshare details a novel bioreporter for antibiotic discovery. Julian Schubert developed the P_clpE-lux bioreporter to signal proteotoxic stress in Bacillus subtilis, enabling high-throughput screening. The dataset, last updated in May 2026, consolidates validation results and identifies antibacterial agents from natural product extracts.
Three spirocyclic analogues of the local anesthetic bupivacaine demonstrated 1.3-, 2.2-, and 5.0-fold increases in lethal dose in mice. This dataset, uploaded by Alexander A. Kirichok to figshare in 2026, contains results from animal studies and pharmacokinetic analysis comparing the toxicity and tissue affinity of these drug candidates.
Qian Guan's research article from 2026 investigates the role of the liver receptor homolog-1 (LRH-1) and perilipin 5 (PLIN5) pathway in diabetic kidney disease. The study uses data from db/db diabetic mice and cultured podocytes to show how activating this axis mitigates lipid accumulation and renal injury. It also identifies chebulinic acid as a novel natural-product agonist for PLIN5 through virtual screening.
A dataset of 8,453 food-derived molecules screened for potential inhibitory activity against the BACE1 enzyme, a target for Alzheimer's disease therapy. The data was generated using a validated 6-parameter QSAR model and molecular docking studies, resulting in the identification of a primary hit compound. The dataset was created by Nobendu Mukerjee and last updated in May 2026.
8,453 food compounds were screened using a QSAR model to predict their bioactivity against the BACE1 enzyme, a target for Alzheimer's disease. The dataset, authored by Nobendu Mukerjee and updated in May 2026, includes predicted pKi values and identifies a top candidate molecule. It was generated through ligand-based and target-based drug design approaches, including virtual screening and molecular docking.
A dataset of 8,453 food-derived molecules screened for potential inhibitory activity against the BACE1 enzyme, a target for Alzheimer's disease therapy. The data was generated by Nobendu Mukerjee using a QSAR model built from 552 molecules and virtual screening of a larger food compound database, with results last updated in May 2026. It includes predicted binding affinity (pKi) values and identifies a top candidate molecule.
A computational pharmacology dataset from figshare, last updated in May 2026. It contains predicted bioactivity data for 8,453 food-derived molecules screened as potential inhibitors of the BACE1 enzyme, a target for Alzheimer's disease therapy. The dataset was generated by author Nobendu Mukerjee using QSAR modeling and virtual screening of an initial database of 26,467 food compounds.
A scoping review synthesizing preclinical and clinical evidence on the gonadotoxic effects of the drug imatinib in males. The review, authored by Xia Ji and published on figshare in 2026, includes 20 studies published between 2003 and 2025. It examines mechanisms, dose- and age-dependent susceptibility, and the reversibility of testicular injury.
16 active components and 499 targets of the Coptis-Cinnamon (HL-RG) pair were identified, intersecting with 55 common targets from 3,194 gastric cancer-related genes. The research, authored by Zhao-zhao Wang and uploaded to figshare in May 2026, includes molecular docking, enrichment analyses, and in vitro experiments on AGS and HGC-27 cells. Results indicate the herbal pair inhibits gastric cancer cell proliferation, migration, and invasion via the MAPK/ERK pathway.
Dong-Yuan Ning published data on a novel tetrahydro-β-carboline-derived Mcl-1 inhibitor, designated N5, on figshare in May 2026. The dataset likely contains experimental results for the compound N5 and its hydrochloride N5Y, including binding affinity, selectivity, ADMET properties, and in vivo efficacy. The data describes a compound with antitumor activity and capability to overcome cisplatin resistance in ovarian cancer models.
Huda Fayez Al-Rashedi published this dataset on figshare in May 2026. It contains results from a study on whey protein concentrate's protective effects against chemically induced intestinal damage in male albino rats. The 25.5 KB Excel file includes data from molecular docking simulations and in vivo measurements of oxidative stress, inflammation, apoptosis, and fibrosis markers.
A research article analyzes a series of oligothiophene-extended Ru(II) polypyridyl complexes (Ru(6,6′-dmb)₂(IP-nT), n=0–4). The study, authored by Alisher Talgatov and published on figshare in 2026, uses spectroscopy, computation, photochemistry, and photobiology to examine how ligand structure modulates excited-state pathways and biological activity. It investigates phototherapeutic responses across mammalian cancer cells and bacterial strains under normoxic and hypoxic conditions.
16 rare earth ions were screened for cytotoxicity across eight human cell lines, including single and 120 binary mixture exposures. The dataset, created by Yaqi Wang and last updated in May 2026, underpins a framework using machine learning to predict mixture toxicity and assess population risk. It includes high-throughput screening results identifying ATP depletion as a key benchmark.
A 13.2 MB Excel file contains cytotoxicity data for 16 rare earth ions, developed by Yaqi Wang and last updated in May 2026. The framework integrates single and binary exposure data across eight human cell lines with machine learning models for mixture toxicity prediction. Application of the model to human exposure scenarios showed high risks for populations in mining areas.
Alexander Engstrom published a dataset on figshare in May 2026 detailing a method for measuring membrane permeability of PROTACs and E3 ligase ligands. The data likely contains quantitative permeability rates measured using NanoBRET live-cell target engagement, comparing results to traditional transwell assays. It focuses on BET-targeting degraders with subtle structural changes.