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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
627 datasets
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.
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.
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.
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.
Raw lipidomics data for the phospholipid phosphatidylethanolamine (PE) in the nematode C. elegans. The data covers wild-type and mutant strains (eat-2, sbp-1, daf-7) under control conditions and treated with drugs and drug combinations. PE levels are summarized based on the degree of saturation, categorized from 0 to 6 double bonds.
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.
Metadata for a data descriptor on structural models of human ACE2 variants interacting with the SARS-CoV-2 Spike protein. The dataset includes a human-readable metadata summary in CSV and a machine-readable version in JSON format. It was curated by the Scientific Data Curation Team and is available under an Open Access (green) license.
Raw data analysis of anti-collagenase activity and IC50 values for Rosa damascena petals and receptacles. The dataset was contributed by author Elfitriani Elfitriani and is available via the paperswithcode platform under an Open Access (green) license. The specific number of records, file format, and last update date are not provided.
Raw lipidomics data for the phospholipid phosphatidylcholine (PC) in the nematode Caenorhabditis elegans. The dataset includes measurements from wild type N2 and eat-2, sbp-1, and daf-7 mutants treated with various drugs and drug combinations. Data is summarized based on the degree of saturation, categorized from 0 to 6 double bonds.
Research data from a PhD project on phytochemistry and phytopharmacology of medicinal weeds. The zip file contains figures, tables, and other data from the work of Pranabesh Ghosh and others. The data likely originates from a specific locality, as mentioned in the description.
Approximately 2.4 million small molecules were screened virtually against the UHRF1 protein's SRA domain. The dataset compiles the predicted top hits from this structure-based screening, authored by Debasis Patnaik. Results are provided in formats for MS PowerPoint, MS Excel, and Schrodinger's Maestro software.
Research data from a PhD project on phytochemistry and phytopharmacology of medicinal weeds. The zip file contains figures, tables, and other data from the work of Pranabesh Ghosh and others. The data likely originates from a specific locality, as mentioned in the description.
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.
A cheminformatic library of 41 SMARTS patterns defines zinc binding groups (ZBGs) for drug discovery. The data was generated by Guoli Xiong through systematic modeling of bioactive ligands targeting zinc metalloenzymes. The dataset was last updated on April 26, 2026.