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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
627 datasets
Bo Jin published a dataset on figshare in April 2026 detailing results from a fluorescence polarization-based high-throughput screening assay. The 4.2 KB CSV file contains data related to the identification of VbrK kinase inhibitors, such as LPZ-51, which counteract antibiotic resistance in Vibrio bacteria. The dataset supports the described research into a mechanistically distinct antiresistance strategy complementary to existing beta-lactam therapies.
Computational modeling data for 1,3-thiazine derivatives as antimicrobial agents, including molecular docking, molecular dynamic simulation, and ADMET prediction results. The dataset was authored by Sana Khan and published on figshare under a CC-BY-4.0 license. It was last updated on May 26, 2026.
An automated workflow for diagnosing sampling issues in molecular simulations, developed by Meghan Osato and published on figshare in May 2026. The 103.4 MB dataset likely contains analysis results from postsimulation diagnostics of torsional motions in protein and ligand structures. It focuses on identifying slow conformational changes that can impact the accuracy of binding free energy estimates.
An automated workflow for diagnosing sampling issues in molecular dynamics simulations used for protein-ligand binding free energy calculations. The method analyzes dihedral angle states of torsions in ligands and nearby protein residues to flag low transition counts. The dataset was created by Meghan Osato and last updated on 2026-05-05.
An automated workflow analyzes torsional motions in protein and ligand residues to diagnose sampling issues in binding free energy calculations. The method flags potential problems based on low transitions between dihedral angle states, which can impact calculated free energy values. The dataset, authored by Meghan Osato and hosted on figshare, was last updated in May 2026.
17.2 MB of data accompanies a method for diagnosing sampling issues in protein-ligand binding free energy calculations. The dataset, authored by Meghan Osato and last updated in May 2026, likely contains analysis results from molecular dynamics simulations. It focuses on post-simulation analysis of torsional rotations in ligands and binding site residues to flag potential sampling problems.
An automated workflow for diagnosing sampling issues in molecular simulations, developed by Meghan Osato and published on figshare in May 2026. The 103.4 MB dataset likely contains analysis results from postsimulation diagnostics of torsional motions in protein and ligand structures. It focuses on identifying slow conformational changes that can impact the accuracy of binding free energy estimates.
A dataset containing information on amino-pyrazole-based compounds designed as multikinase inhibitors targeting GSK-3β, FYN, and DYRK1A for Alzheimer's disease and tauopathies. The data was published by Stefania Demuro on figshare in April 2026. The dataset is 1.7 KB in size, indicating a limited scope focused on specific compound characterizations.
A pharmacology dataset from figshare, authored by wu fang and last updated on 2026-06-03. It contains data from a study using network pharmacology and molecular docking to investigate the mechanism of Licorice Total Flavonoids in inhibiting liver fibrosis. The dataset is 40.2 MB in size and is shared under a CC-BY-4.0 license.
A sampling program from November 2015 assessed the effects of a spill on surface water toxicity by comparing samples collected during the event to those taken prior. The dataset, provided by the Government and Municipalities of Québec, is available in XLS and CSV formats under a CC-BY-4.0 license. Its metadata was last updated on the platform in April 2026.
Thomas V. Dunwiddie from the University of Colorado Health authored this overview. The content likely discusses the biological and neurological mechanisms underlying cocaine use and its toxic effects. It is published on the paperswithcode platform, which aggregates resources for AI and machine learning practitioners.
A 5.5 KB Excel file contains the predicted toxicity profile for the compound AMG-900, generated using the ProTox-3.0 computational tool. The dataset was authored by Hriddhi Sarker and last updated on June 1, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.
A 5.5 KB Excel file containing data on the receptor-binding affinity of estrogens and xenoestrogens for the ERα protein. The dataset was authored by Xiaohui Liu and last updated on June 1, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.
A computational pharmacology dataset from Jorge Samuel León-Magdaleno, uploaded in April 2026. It contains results from a virtual screening of 6,287 compounds from the ASINEX antiviral library against the SARS-CoV-2 envelope protein (viroporin E). Eight promising inhibitor candidates were identified based on docking scores, molecular dynamics simulations, and ADMET property analysis.
Tuan Xu published an expanded Tox21 biological assay panel on figshare in 2026. The dataset includes assay data from an expanded panel of 49 targets, compared to a pre-existing panel of 36, to improve predictions of drug-induced liver injury and cardiotoxicity. It is a 2.0 MB XLSX file containing data likely used to build machine learning models for toxicity prediction.
Ana Sandoval authored this dataset, which records toxicity percentages at various concentrations of a hydro-alcoholic extract. The description notes phytochemical analyses were based on color change and includes three replications. The dataset is available via the paperswithcode platform under an Open Access (green) license.
A 70.4 KB strategy document authored by Catherine Mahony and last updated on April 28, 2026. It outlines a battery of New Approach Methodologies for screening the developmental and reproductive toxicity of botanicals, using 18 selected botanicals as case studies. The work was conducted by the Botanical Safety Consortium DART Working Group.
A 76.2 KB Excel file contains a review of Litsea cubeba essential oil, authored by Xiaodong Guo and last updated in April 2026. The review systematically covers extraction methods, compositional variation, and bioactivity-driven applications. It discusses market demand across food, pharmaceutical, and agrochemical sectors.
Holger Greschik published a dataset on figshare in May 2026 detailing the development of quinoline-based inhibitors targeting the CHD1 chromatin remodeler. The dataset likely contains experimental results for compounds 2n and 2s, which achieved submicromolar binding affinity with Kd values of 0.15 μM and 0.14 μM, respectively. These compounds were tested for selectivity against methyl-lysine readers and showed impairment of prostate cancer cell viability.
Approximately 7,100 molecules, including Ayurvedic medicines, antiviral phytochemicals, and synthetic drugs, were screened against the SARS-CoV-2 main protease. The dataset likely contains results from computational screening, identifying natural molecules like δ-Viniferin and Myricitrin as strong binders. The research was conducted by Rakesh S. Joshi of the National Chemical Laboratory.