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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
The British Columbia nickel water quality guideline for aquatic life protection was derived in 2024. It uses a biotic ligand model to account for site-specific toxicity modifying factors like temperature, pH, dissolved organic carbon, and hardness. This dataset provides acute water quality guidelines for various concentrations of these factors, enabling lookup without running the model software.
British Columbia's copper water quality guidelines for the protection of aquatic life were updated in 2019 using a biotic ligand model. The dataset provides acute water quality guidelines for various concentrations of pH, dissolved organic carbon, and hardness, enabling lookup without running the model software. It is published by the Government of British Columbia.
The B.C. copper water quality guideline (WQG) for the protection of aquatic life was updated in 2019 and now uses a biotic ligand model (BLM) to account for site-specific toxicity modifying factors. This dataset provides acute WQGs for various concentrations of pH, dissolved organic carbon (DOC), and hardness, enabling look-up without running the BLM software. It is published by the Government of British Columbia and was last updated in April 2026.
A dataset of acute water quality guidelines for nickel, derived in 2024 using a biotic ligand model. The guidelines account for site-specific toxicity modifying factors like temperature, pH, dissolved organic carbon, and hardness. Provided by the Government of British Columbia, the data allows lookup of guidelines without running the underlying software.
ARN25699 and ARN26646 are promising multikinase inhibitors designed to target tau pathology in Alzheimer's disease. The dataset, published by Stefania Demuro in 2026, contains structural data for these compounds derived from computational and X-ray crystallography-driven SAR exploration. It includes PDB files totaling 336.8 KB, detailing the modification of a thieno[3,2-d]pyrimidine core to achieve balanced inhibition of GSK-3β, FYN, and DYRK1A.
A figshare dataset by Stefania Demuro, last updated April 2026, containing structural data for novel amino-pyrazole-based compounds designed as multikinase inhibitors. The dataset, 362 KB in size, includes Protein Data Bank (PDB) files for compounds ARN25699 and ARN26646, which were computationally and experimentally designed to target GSK-3β, FYN, and DYRK1A kinases involved in tau pathology. These compounds are proposed as potential therapeutic leads for Alzheimer's disease and related tauopathies.
A computational and X-ray crystallography-driven structure-activity relationship exploration led to the discovery of amino-pyrazole-based multikinase inhibitors. The dataset, authored by Stefania Demuro and last updated in April 2026, contains structural data for compounds targeting GSK-3β, FYN, and DYRK1A kinases involved in tau pathology. It includes the promising lead compounds ARN25699 and ARN26646, which were characterized for their ADME profile and efficacy in an in vitro tau phosphorylation assay.
Experimental data quantifying particle and leachate contributions to microplastic toxicity in duckweed (Spirodela polyrhiza) at concentrations of 10–500 mg L⁻¹. The dataset, created by Yanhua Wang and last updated in April 2026, identifies high-risk chemical candidates in leachates using HPLC-MS and the ToxPi framework. It examines effects of polyvinyl chloride (PVC), polystyrene (PS), poly(butylene adipate-co-terephthalate) (PBAT), and polylactic acid (PLA) under elevated temperatures.
A 5.5 KB Excel file by Obi Peter Adigwe, last updated on 2026-05-28. The dataset likely contains survey results exploring the association between professional background and opinions on applying AI models in drug discovery. It is shared under a CC-BY-4.0 license on figshare.
45.3 MB of data describes a catalytic radical–polar crossover annulation reaction between N-arylglycines and β-silylmethylene malonates/aryl/alkylidene malonates. The dataset likely contains experimental results for synthesizing silyl/aryl/alkyl-substituted N-aryl γ-lactams, with yields and diastereoselectivities. It was authored by Raghunath Chowdhury and last updated on May 8, 2026.
Peptide-2 exhibits nanomolar binding affinity for talin2 (Kd = 8.05 ± 0.17 nM) and potent in vivo antitumor activity in breast cancer models. This dataset, shared by Xiaobo Zhang on figshare in April 2026, contains results from structure-based virtual screening and molecular dynamics simulations. The data likely includes metrics on binding affinity, in vitro and in vivo inhibition, and pharmacokinetic characteristics for the novel peptide inhibitor.
120 nm hydrodynamic diameter and -60 mV ζ-potential characterize the gold-modified SPIONs analyzed in this study. The dataset, authored by Hatice Genç and last updated in April 2026, includes in vitro and in vivo toxicity evaluations in human cells and chick embryos, as well as magnetic accumulation data under flow conditions. It is shared under a CC-BY-4.0 license on figshare.
A figshare dataset by Jia-Rui Sun, last updated in April 2026, details the synthesis and evaluation of novel myrtucommulone B derivatives as soluble epoxide hydrolase (sEH) inhibitors. The dataset, 11.3 KB in size, likely contains results from bioassays measuring sEH inhibition, toxicity, and anti-inflammatory effects in vitro and in vivo. This work provides a foundation for developing new anti-inflammatory and analgesic agents, with a focus on potential therapeutics for acute pancreatitis.
A study by Aurelio Scavo of the University of Catania investigates the effect of field light stress on allelochemicals in cultivated cardoon. Light stress increased total sesquiterpene lactone concentrations by up to 338% for cynaratriol in April. The phytotoxicity of these extracts was tested on wheat coleoptile elongation and weed root and shoot length.
Two novel Pt(IV) prodrug complexes, Pt(IV)-biSi-1 and Pt(IV)-biSi-2, are reported. Pt(IV)-biSi-2 demonstrated enhanced cytotoxicity against colon cancer cells (HCT 116 and HT-29) compared to cisplatin and Pt(IV)-biSi-1, with lower toxicity on nontumorigenic intestinal cells (HIEC6). The dataset was authored by Francisco Navas and last updated on 2026-05-31.
Nostolysamides are a class of acylated lanthipeptides with demonstrated antibacterial and antifungal activity. The dataset likely contains results from genome mining, heterologous expression in Escherichia coli, and in vitro studies of the acetyltransferase NpuN. Enleyona Weir published this research on figshare in April 2026.
Shared Genetics Implicate Gut Microbiota and Immunity in Anterior Uveitis and Inflammatory Bowel Disease is a dataset from figshare by Gangyi Li, last updated April 2026. It contains results from genetic analyses, including GWAS data, Mendelian randomization, and multi-trait colocalization with 412 gut microbiome features. The dataset identifies 62 pleiotropic risk loci and explores causal links between IBD subtypes and anterior uveitis.
IC50 and IC80 scores for antimicrobial peptide (AMP) study sequences V703 and V704. The dataset, created by Bette Korber and shared under a CC-BY-4.0 license, groups transmitted founder lineages from individuals and marks the most and least sensitive variants for panel design. It is a small 52.0 KB Excel file last updated in April 2026.
TO-ISe, a selenium-containing photosensitizer, binds RNA G-quadruplexes with a dissociation constant of 860 nM. The dataset contains phototoxicity measurements, showing IC50 values of 0.16–0.27 μM in cancer cells versus 5.9–7.8 μM in nonmalignant cells, and reports up to 72.8% tumor growth inhibition in a mouse model. Wei Long published this experimental data on figshare in April 2026.
A collection of 64 silicon-containing pharmacophores constructed through modular synthesis for drug discovery. The dataset, authored by Zhigang Wu and last updated in April 2026, includes results from screening these compounds for their ability to recruit protein degradation systems. It demonstrates the application of a silicon–carbon switch strategy to develop new drug motifs with therapeutic potential.