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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
Mrinal Mahindran's dataset, last updated April 15, 2026, benchmarks four explainable AI attribution methods on graph neural network models for drug-target interaction prediction. The data likely contains atom-level attribution results for kinase and G-protein-coupled receptor targets, validated against 3D protein-ligand structures. The dataset is 63.5 KB in size and is stored in CSV format.
Mrinal Mahindran's dataset benchmarks four explainable AI attribution methods on graph neural network models for drug-target interactions. The data, last updated in April 2026, includes validation of biological relevance by mapping attributed ligand atoms to 3D protein-ligand structures. It focuses on kinase and G-protein-coupled receptor targets.
16.6 KB of attribution data from four explainable AI methods applied to graph neural network models for drug-target interaction prediction. The dataset, created by Mrinal Mahindran and last updated in April 2026, benchmarks methods on kinase and G-protein-coupled receptor targets, mapping attributed ligand atoms to 3D protein structures. Consensus attributions were highly enriched for atoms contacting the binding pocket, with up to 76% within 2 Å in kinase-inhibitor complexes.
A benchmark dataset for four explainable AI attribution methods applied to graph neural network models predicting drug-target interactions. The data was created by Mrinal Mahindran and last updated in April 2026, focusing on kinase and G-protein-coupled receptor targets. It includes validation metrics like atom-level intersection over union and mappings to 3D protein-ligand structures.
MarineTox Predictor is an online library platform containing 1.2 million records of predicted ecotoxicity data and derived environmental hazard thresholds. The dataset was developed by Yongle Zhu using multitask deep learning to predict 31 saltwater toxicity endpoints for 26 marine organisms, sharing knowledge from freshwater ecotoxicity data. It was last updated on 2026-04-21.
A 2026 study by Yongmin Jung evaluates the synergistic toxicity of triclosan and co-occurring chemicals found in household cleaning products. It includes cytotoxicity testing on four human cell lines and mixture modeling to calculate model deviation ratios. The dataset, shared on figshare, provides regulatory insights for consumer chemical management.
A pharmacology dataset from figshare, authored by Alexander A. Kirichok and last updated in May 2026. It contains data on the synthesis and testing of spirocyclic analogues of the local anesthetic bupivacaine. The study measured lethal doses, local anesthetic efficacy in mice, and cardiotoxicity in guinea pig hearts.
202,716 unique small molecules designed to target the Mpox virus VP39 methyltransferase protein. The dataset was generated using deep reinforcement learning and published by Irina Tirosyan on figshare in April 2026. It includes annotations for docking scores, physicochemical properties, ADMET predictions, and synthetic accessibility.
A figshare-hosted dataset by Henrique Mautone Gomes, last updated May 2026, containing experimental results from a rat model study. The 51.4 MB dataset includes TIF and DOCX files documenting the effects of 8-week exposure to 0.5 mg/L methylmercury and 0.2 mg/L polystyrene microplastics. It provides in vivo evidence of colon barrier disruption, gut dysbiosis, and systemic oxidative imbalance resulting from co-exposure.
A dataset of 432 small-molecule RNA binders used to evaluate three molecular docking programs: Glide, GOLD, and rDock. The data likely contains docking scores and performance metrics for RNA-ligand interactions across diverse RNA classes. It was authored by Kaichen Wang and last updated on May 13, 2026.
853.4 KB of structural data for a novel tetrahydro-β-carboline-derived Mcl-1 inhibitor, designated N5. The dataset, authored by Dong-Yuan Ning and updated on 2026-05-05, likely contains protein-ligand interaction data from structure-based drug design. It describes a compound with high binding affinity, selectivity, favorable ADMET properties, and demonstrated efficacy in ovarian cancer xenograft models.
A dataset containing structural and experimental data for a novel tetrahydro-β-carboline-derived Mcl-1 inhibitor, designated N5 and its hydrochloride N5Y. The data likely includes protein-ligand interaction structures, binding affinity measurements, and in vivo efficacy results from ovarian cancer xenograft models. The dataset was authored by Dong-Yuan Ning and last updated on May 5, 2026.
412 chemical components were identified in Naokang II decoction via LC-MS/MS, with 45 compounds screened as active constituents. Feixue Wang uploaded this dataset on figshare in May 2026, integrating network pharmacology and in vitro validation to uncover multitarget mechanisms. The study identified Herniarin as a novel NLRP3 inhibitor with therapeutic potential.
A screening platform developed in 2026 by Yanhong Yin facilitates treatment development for Rett syndrome. The dataset likely contains results from a high-throughput screening of 1,134 FDA-approved drugs and 336 siRNA genes targeting mitochondrial dysfunction in Rett syndrome astrocytes. It provides candidate drugs and genes identified for reversing mitochondrial membrane potential deficits.
GPR3 Ligands Discovered through Combined Virtual and Conformational Biosensor-Based Screening is a dataset from figshare, authored by Hannes Schihada and last updated on 2026-05-07. It contains results from a screening campaign that identified new drug-like ligands for the GPR3 receptor, a therapeutically relevant G protein-coupled receptor. The dataset is stored in an XLSX file with a size of 27.8 KB.
Electrochemical data for the chelator 3,4,3-LI(1,2-HOPO) and its complexes with La(III), Th(IV), Zr(IV), and Ce(IV/III) in acidic aqueous media. The dataset includes results from cyclic voltammetry and density functional theory calculations, published by Jeffrey R. McLachlan and last updated in May 2026.
A 2026 integrative systems pharmacology model by Yaroslav Ugolkov describes T cell-dependent B cell response to antigen exposure in mouse. The model includes 20 ordinary differential equations representing key biological processes like B cell activation, antibody-secreting cell generation, and migration. It can be used as a quantitative tool to study B cell responses and their dysregulation in autoimmunity.
This dataset contains monthly and annual records of pharmaceutical commodity trade across Canadian provinces from 1968 to 2022. It includes provincial origins and destinations, international trade partner information, and U.S. state-level resolution where available. Data covers trade values, quantities, units of measure, and commodity classifications, supporting analysis of pharmaceutical supply chains, trade dependencies, and public health resilience.
Yujiao Chen's supplementary file from a 2026 figshare upload details a study on dual-targeting phytochemicals for cancer. The 6.2 MB DOCX file contains results from network pharmacology, molecular docking, SMRT sequencing, and in vitro/vivo studies using HepG2 and A549 cell lines and mouse models. It includes pharmacokinetic analysis of 31 compounds and data on nanocarrier systems that improved drug solubility and efflux properties.
A study by Deepasree K. presents in silico screening results for 106 phytocompounds from liquorice (Glycyrrhiza glabra) against the ActA protein of Listeria monocytogenes. The dataset includes binding affinity scores from virtual screening and results from 100-nanosecond molecular dynamics simulations. The data was last updated on April 28, 2026.