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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
Loaded with results from a prospective virtual screening campaign using AlphaFold3 cofolding predictions to discover covalent inhibitors, specifically against the model kinase BTK. It includes data demonstrating the model's performance in ranking true covalent binders over property-matched decoys and the discovery of a novel covalent small molecule. The dataset is 9.3 KB in size, indicating a limited scope.
Encompassing results from a prospective virtual screening campaign using AlphaFold3 (AF3) cofolding predictions to discover covalent small molecule inhibitors, specifically targeting the model kinase BTK. It demonstrates AF3's application for ranking true covalent binders over property-matched decoys and includes validation via co-crystallography showing subangstrom accuracy. The dataset is provided in XLSX format and is 33.5 MB in size.
Aggregating results from a prospective virtual screening campaign using AlphaFold3 cofolding predictions to discover covalent ligands. It demonstrates the model's application against the kinase BTK, leading to the identification of a novel, potent, and selective covalent small molecule inhibitor. The dataset is 575.5 KB in size, provided in XLSX format.
PraxyDamien published the Praxy Coqui Pharmaceutical Audio dataset on HuggingFace, with a last update timestamp of 2026-06-02 18:05:56. The dataset title suggests it contains audio recordings related to pharmaceutical contexts. The specific content, scale, and collection methodology are not detailed in the available metadata.
109 plasma proteins were identified as associated with stress urinary incontinence (SUI) in women, narrowed to 10 core targets. Five promising drugs were found, with the compound para-benzoquinone showing the strongest predicted binding to three key proteins. This dataset supports drug repurposing research for a common condition where current treatments are often ineffective or have adverse side effects.
Experimental data details the discovery and evaluation of the STAT3 PROTAC degrader SD-965. The dataset contains results from design, synthesis, and in vivo testing in mouse models of human leukemia and lymphoma. It was authored by Dimin Wu and shared under a CC BY-NC 4.0 license.
A 126.7 KB dataset from a 2026 study by Yang Li, integrating network toxicology, transcriptomics, metabolomics, and animal experiments. It provides data on the potential mechanism of liver injury in F1 male mouse offspring exposed to the fungicide Mancozeb. The dataset includes results from molecular docking and dynamics simulations, identifying core protein targets and disrupted pathways.
Manisha Mane's 2026 study details a library of 22 novel 4-quinazolinyloxymethyl-3-aniline amide derivatives synthesized and characterized for anticancer activity. The dataset includes results from molecular docking studies against VEGFR2 (PDB ID: 3VHE), ADMET predictions, and 100 ns molecular dynamics simulations for stability analysis.
A 5.5 KB Excel file contains predicted binding affinity and dissociation constant (Kd) values for a vaccine-Toll-like receptor 2 (TLR2) model. The dataset was created by Md. Nazmussakib Shuvo and uploaded to figshare in April 2026. It provides computational predictions for vaccine component interactions with the immune receptor TLR2.
A small dataset containing predicted binding affinity and dissociation constant (Kd) values for a vaccine model interacting with the TLR4 receptor. The 5.5 KB Excel file was authored by Md. Nazmussakib Shuvo and last updated in April 2026. It presents computational predictions from a specific molecular model.
A collection of preferred traditional medicines details their botanical names and properties related to reducing anaemia. The dataset includes information on uses, preparation methods, toxicity, and adverse effects. It was authored by Theodora Dedo Azu and last updated in April 2026.
Computational ADMET and toxicity predictions compare a novel compound, 3i, against the established antibiotic streptomycin. The dataset is a single Excel file of 5.5 KB, created by author Saad Alghamdi and last updated in April 2026.
Patricia Soto Bielicka's dataset evaluates the combined toxicological impact of polystyrene nanoparticles and the flame retardant TBBPA. The data was generated from two Spanish Research Agency-funded projects, RTI2018-096046-B-C22 and PID2022-141894OB-C22, using differentiated Caco-2 cells and Caco-2/HT29-MTX co-cultures. It focuses on genotoxicity and disruption of intestinal barrier integrity and function.
A dataset investigates the ferroptotic and necrotic activities of the lethal small molecule CIL56 and related analogs. It includes results from a phenotypic suppressor screen identifying distinct sets of small molecules that selectively attenuate different death modalities. The data is provided in an XLSX file of 81.0 KB.
Kenichi Shimada's dataset, published on figshare in March 2026, investigates the heterogeneous cell-death programs induced by the small molecule CIL56 and its structural analogs. The 83.0 KB XLSX file contains results from a phenotypic suppressor screen and target prediction analysis to resolve ferroptotic and necrotic death mechanisms.
Kenichi Shimada's research dataset investigates the heterogeneous cell-death programs induced by the lethal small molecule CIL56 and its related analogs. It contains results from a phenotypic suppressor screen identifying distinct sets of compounds that selectively attenuate ferroptotic or necrotic death. The data includes ligand-based target predictions used to classify suppressor compounds and prioritize candidate proteins linked to each death modality.
A dataset measuring the antiviral activity and cytotoxicity of benzamide series compounds. The data, published by Donghoon Chung under a CC-BY-4.0 license, is stored in a 5.5 KB XLS file. It was last updated on April 3, -2026.
1,397 compounds, primarily FDA-approved small molecule drugs, are screened for one or more types of activity against various biological targets. The dataset is provided by EvE Bio and is actively generated, with new target data added every other month. Results include measurements such as agonism and antagonism for drug-target interactions.
Additional computational data supporting a publication on machine learning–enabled virtual screening. The data includes docking poses, key structures from clustered molecular dynamics simulation frames, and protein apo geometries. It was authored by John Trant and last updated on May 16, 2026.
Benjamin Long published a dataset on figshare in April 2026 supporting a study on pharmaceuticals in a freshwater terminal lake. The data concerns Lake Colac in Victoria, Australia, tracing pharmaceutical concentrations in surface water and biota. It includes R files for analysis of spatiotemporal dynamics, risk assessment, and trophic fate.