Loading...
Loading...
Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
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.
A method for quantifying glycerol, sorbitol, and sucrose in pharmaceutical formulations using ion chromatography with pulsed amperometric detection. The dataset, authored by Raul Arruda Artisiani and last updated in April 2026, includes validation results demonstrating linearity from 1β100 mg Lβ»ΒΉ, precision with RSD β€ 0.7%, and low detection limits between 3.0β24 Β΅g Lβ»ΒΉ.
Ruguo Ren published a dataset on figshare in April 2026 detailing the multi-target mechanisms of the neutrophil elastase inhibitor Sivelestat in experimental autoimmune myocarditis. The 12.0 KB XLSX file likely contains results from network pharmacology, molecular docking, and in vivo mouse model experiments. Data includes computational target identification, cytokine levels, cardiac function measurements, and pathway analysis from a study with 6 mice per group.
Experimental data from a study investigating the cardioprotective mechanisms of the neutrophil elastase inhibitor Sivelestat in a mouse model of autoimmune myocarditis. The dataset, shared by Ruguo Ren on figshare under CC-BY-4.0, includes computational network pharmacology results and in vivo experimental measurements from male BALB/c mice treated with Sivelestat. It was last updated on April 30, 2026.
41 potential drug targets were identified through network pharmacology analysis of the neutrophil elastase inhibitor Sivelestat for myocarditis. The dataset includes results from molecular docking and in vivo experiments on male BALB/c mice, with interventions at 50, 100, and 200 mg/kg/day. It was authored by Ruguo Ren and last updated on 2026-04-30.
A 315-byte dataset from figshare, last updated in May 2026, describes the preclinical evaluation of two novel AKR1C3-activated Exatecan drug conjugates, EP-1 and EP-2. The data, authored by Ningfang Kang, includes results from in vitro cytotoxicity assays, cellular and zebrafish imaging for drug release tracking, and in vivo mouse model efficacy and toxicity studies. The findings nominate EP-2 as a candidate for selective tumor therapy with reduced systemic toxicity.
A research document details in silico drug repurposing findings for the antibiotic-resistant pathogen Haemophilus influenzae. The study, authored by Srujal Kacha, reports molecular docking and simulation results for the FDA-approved drug valsartan against wild-type penicillin-binding protein 3 and two common mutants. The document was last updated on April 28, 2026.
A research document details an integrated computational and experimental study on Cervus cucumis polypeptide injection (CCPI) for Alzheimer's disease. The study, authored by Xiaowei Fu and uploaded to figshare in April 2026, identifies 28 active components and 50 common targets, focusing on the IL-6/STAT3/VEGF pathway. It includes results from network pharmacology, molecular docking, molecular dynamics simulation, and in vitro validation on AΞ²-induced microglial cells.
Jun Zhou's research dataset investigates the potential role of gut microbiota metabolites in endometriosis using network pharmacology and Mendelian randomization. The 115.5 MB ZIP file contains results identifying key biomarker genes related to protective gut microbial metabolites. The dataset was last updated on 2026-05-31 and is shared under a CC-BY-4.0 license.
A 2026 review by Junxiang Zhou compiling data on ocular toxicity from all currently approved antibody-drug conjugates (ADCs). The document, shared on figshare under a CC-BY-4.0 license, analyzes reported adverse events, their incidence, and potential mitigation strategies. It is a 17.8 KB DOCX file.
A review document compiling data on ocular toxicity reported during clinical development and postmarketing surveillance of all currently approved antibody-drug conjugates (ADCs). The document analyzes potential mechanisms, summarizes reported ocular adverse events and their incidence, and explores mitigation strategies. It was authored by Junxiang Zhou and last updated on 2026-04-27.
A review document compiling data on ocular toxicity reported during clinical development and postmarketing surveillance for all currently approved antibody-drug conjugates (ADCs). The text analyzes potential mechanisms, summarizes reported adverse events and their incidence, and explores mitigation strategies. It was authored by Junxiang Zhou and last updated on 2026-04-27.
A review document authored by Xiaoya Li, last updated on April 21, 2026, and shared on figshare under a CC-BY-4.0 license. The 93.1 KB file systematically evaluates the Erzhi Pill, a traditional Chinese medicine formula used for nearly six centuries, covering its constituent botanical drugs, phytochemical profiles, efficacy, mechanisms, and applications.
A review document on figshare authored by Xiaoya Li, last updated on 2026-04-21. The 24.4 KB document systematically evaluates the Erzhi Pill, a traditional Chinese medicine formula used for nearly six centuries, covering its constituent botanical drugs, phytochemical profiles, efficacy, mechanisms, and applications.
A review document systematically evaluates the Erzhi Pill, a traditional Chinese medicine formula used for nearly six centuries. The review covers the resource distribution, phytochemical profiles, efficacy, mechanisms, and applications of its constituent botanical drugs. It was authored by Xiaoya Li and last updated on 2026-04-21.
A 112.8 KB review document authored by Xiaoya Li and last updated on 2026-04-21. It systematically evaluates the Erzhi Pill, a traditional Chinese medicine formula used for nearly six centuries, covering its constituent botanical drugs, phytochemical profiles, efficacy, mechanisms, and applications. The document is shared under a CC-BY-4.0 license on figshare.
Yang Liu published a dataset on figshare in April 2026 detailing the discovery of benzoselenazinone compounds as DprE1 inhibitors for tuberculosis treatment. The dataset likely contains tabular data on compound derivatives, including measurements of anti-TB activity (MIC), cytotoxicity (Vero IC50), and DprE1 inhibition (IC50). It also includes pharmacokinetic properties such as oral bioavailability for a lead compound.
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.