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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
26.9 KB of data accompanies the PyRMD Studio software, a major update to an open-source virtual screening toolkit. The dataset, authored by Benito Natale and last updated on 2026-05-19, is designed to support rigorous validation strategies to prevent data leakage in AI-driven drug discovery.
Ka Yang's dataset compares cysteine ligandability measurements between live-cell and native-lysate activity-based proteome profiling (ABPP) platforms. The 45.8 MB XLSX file, last updated in May 2026, provides a framework for ABPP experimental design and data interpretation. It highlights factors like protein relocalization and the effects of the CDK7 inhibitor THZ1.
662 bytes of data from a study developing macrocyclic inhibitors targeting the Fis1/Mid51 protein-protein interaction implicated in cardiovascular disease. The dataset, authored by Mulate Zerihun and last updated in May 2026, likely contains results from fluorescence polarization binding assays and cell viability tests in H9c2 cardiomyocytes. It describes compounds CVP-240 and CVP-764, which exhibit nanomolar binding affinity and improve cell viability under stress.
A study evaluating the cardiotoxicity of the anti-cancer drug Lanatoside C at concentrations of 50–200 nM in human AC16 cardiomyocytes and a dose of 80 mg/kg/day in male BALB/c mice over 28 days. The dataset, authored by Yu-Hai Ma and shared under CC-BY-4.0, includes results from cell viability assays, flow cytometry, echocardiography, and histopathological analysis. It was last updated on 2026-05-24.
A systematic review and meta-analysis of 22 randomized controlled trials (n=1719) evaluating Traditional Chinese Medicine as an adjunct to postoperative chemotherapy for ovarian cancer. The study, authored by Yuyang Mi and published on figshare in 2026, synthesized data from six databases to assess toxicity reduction and immune cell recovery. It reports pooled effect sizes for adverse events, T-cell subsets, and performance status scores.
A systematic review and meta-analysis synthesizing results from 22 randomized controlled trials (n=1719) published between January 2018 and June 2025. The study, authored by Yuyang Mi and shared on figshare, evaluates the efficacy of adjuvant Traditional Chinese Medicine in reducing chemotherapy toxicity and improving immune function in postoperative ovarian cancer patients.
A review article on Rhododendron molle, a medicinal plant used in traditional Chinese medicine. The document synthesizes information from scientific journals, books, and databases like PubMed and CNKI. It covers approximately 349 identified chemical metabolites, including diterpenoids, flavonoids, and lignans.
Xiaohong Guo authored a review article on Rhododendron molle, a medicinal plant used in traditional Chinese medicine. The review covers traditional uses, clinical applications, phytochemistry, pharmacology, toxicology, pharmacokinetics, and quality control, synthesizing information from scientific journals, books, and databases like PubMed and CNKI. The dataset is a 71.7 KB PDF file last updated on May 12, 2026.
A 124.5 KB document authored by Andrey Zhivnov and last updated in May 2026. It presents a systematic structural analysis of twelve complement C5-modulator complexes, comparing domain superposition, interface quantification, and conformational analysis. The findings provide a structural framework for the rational design of next-generation complement therapeutics.
21.4 KB of tabular data from a non-clinical safety assessment of a recombinant zoster vaccine (CHO cell) formulated with adjuvant BC02. The dataset, authored by Qian Yang and published on figshare in 2026, likely contains results from repeated dose toxicity and immunogenicity studies in Sprague-Dawley rats.
17.8 KB of tabular data from a non-clinical safety assessment of a recombinant zoster vaccine formulated with adjuvant BC02. The dataset likely contains results from general health observations, immunotoxicity assays, hematological profiling, and histopathological evaluations in adult Sprague-Dawley rats. It was authored by Qian Yang and published on figshare under a CC-BY-4.0 license.
A non-clinical safety assessment of a recombinant zoster vaccine (CHO cell) formulated with adjuvant BC02. The dataset likely contains results from repeated dose toxicity and immunogenicity studies in adult Sprague-Dawley rats, including general health observations, hematological and biochemical profiling, and histopathological evaluations. The data was uploaded by Qian Yang on figshare in May 2026.
Four doses of a recombinant zoster vaccine were administered to adult Sprague-Dawley rats to assess safety and immunogenicity. The study includes data from general health observations, immunotoxicity and immunogenicity assays, hematological and biochemical profiling, and histopathological evaluations. Qian Yang published the dataset on figshare in 2026 under a CC-BY-4.0 license.
17.8 KB of tabular data from a non-clinical safety assessment of a recombinant zoster vaccine (CHO cell) formulated with adjuvant BC02. The study, conducted by Qian Yang, involved administering four doses to adult Sprague-Dawley rats and assessed safety via health observations, immunotoxicity assays, hematology, biochemistry, and histopathology. The no-observed-adverse-effect level (NOAEL) was determined to be 1.0 mL per rat, equivalent to two human doses.
Qian Yang's dataset contains results from a non-clinical safety assessment of a recombinant zoster vaccine (CHO cell) formulated with adjuvant BC02. The study involved Sprague-Dawley rats receiving four doses, with safety assessed via health observations, immunotoxicity assays, hematology, biochemistry, and histopathology. The data supports the vaccine's safety profile and progression to human clinical trials.
A non-clinical safety assessment of a recombinant zoster vaccine (CHO cell) formulated with adjuvant BC02. Qian Yang published this dataset on figshare in 2026. It contains results from repeated dose toxicity and immunogenicity studies conducted in adult Sprague-Dawley rats.
Transcriptomic analysis reveals focal adhesion and cholesterol biosynthesis pathways were significantly altered in proximal tubule epithelial cells exposed to benzalkonium chloride. Marie N. Brzoska published this dataset on figshare in May 2026, containing data from a 3D microphysiological system and 2D cell cultures. The 1.8 MB Excel file likely contains gene expression or pathway analysis results.
2.2 KB of data on the PROTAC degrader M9101, including its DC50 value of 2.3 nM in MD-MBA-231 cells. The dataset, authored by Yulin Mao and last updated in May 2026, originates from a study demonstrating the development of a selective kinase degrader from a promiscuous inhibitor. It highlights a chemical tool for probing noncatalytic kinase biology.
A dataset from figshare describes the discovery of novel nitrogen-containing fused heterocycles as potent dual cyclooxygenase (COX) inhibitors. The data includes in silico and in vivo results for compounds 19, 39, 70, and 73, which showed IC50 values ranging from 17.4–31.1 nM for COX-2 and 26.4–43.8 nM for COX-1, surpassing the reference drug celecoxib. The dataset was last updated on 2026-05-07.
A 2026 computational study by Wenqiang Qian integrates untargeted metabolomics and network pharmacology to explore licorice-derived compounds for knee osteoarthritis. UPLC-Q-TOF-MS/MS profiling identified 1,071 metabolites, and network analysis revealed 309 overlapping targets with osteoarthritis-related genes. The dataset likely contains results from molecular docking and dynamics simulations supporting multi-pathway intervention hypotheses.