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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
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 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.
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.
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.
Shu Wang's dataset, shared on figshare in May 2026, contains data supporting the discovery of STMN1 as a therapeutic target for Familial Adenomatous Polyposis (FAP). The 3.0 MB dataset includes results from RNA sequencing of patient-derived organoids from seven FAP families and pharmacophore-based virtual screening from the DrugBank database. It details the development and testing of the novel small-molecule inhibitor JYL-6 in organoid and mouse models.
A dataset from a high-throughput screening assay to identify inhibitors of the VbrK sensor kinase in Vibrio bacteria. The research demonstrates that the inhibitor LPZ-51 blocks β-lactamase induction at the transcriptional level and synergizes with carbenicillin in a zebrafish infection model. The dataset was authored by Bo Jin and last updated on April 30, 2026.
Bo Jin's dataset from 2026 contains results from a fluorescence polarization-based high-throughput screening assay used to identify inhibitors of the Vibrio histidine kinase VbrK. The data, stored in a PDB file of 622.2 KB, underpins the discovery of LPZ-51, a compound shown to potentiate β-lactam antibiotics and improve host survival in a zebrafish infection model.
A 619.8 KB dataset from figshare, authored by Bo Jin and last updated in April 2026. It contains data from a fluorescence polarization-based high-throughput screening assay used to identify inhibitors of the Vibrio histidine kinase VbrK. The findings demonstrate a mechanistically distinct antiresistance strategy complementary to existing β-lactam therapies.
A dataset from a high-throughput screening assay to identify inhibitors of the VbrK sensor kinase in Vibrio bacteria. The research demonstrates that the inhibitor LPZ-51 blocks β-lactamase induction at the transcriptional level and synergizes with carbenicillin in a zebrafish infection model. The dataset was authored by Bo Jin and last updated on April 30, 2026.