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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
623 datasets
Eight secondary metabolites isolated from the fungus Pallidohirschioporus biformis, including one new natural product. The isolates and three solvent extracts were evaluated in seven in vitro bioactivity assays, such as hyaluronidase and cholinesterase inhibition. The dataset was authored by Suratno Suratno and last updated on June 3, 2026.
A 2.2 MB supplementary document published on figshare by Qian-Qian Wang on June 4, 2026, under a CC-BY-4.0 license. It details a computational systems pharmacology study combined with experimental validation to elucidate the mechanism of Wuling Powder in treating renal ischemia-reperfusion injury by regulating macrophage polarization.
Supplementary data from a preclinical study investigating earthworm extract as a treatment for ulcerative colitis. The dataset includes results from murine models and Caco-2 cell line experiments, analyzing cytokine levels, intestinal permeability, and protein expression. The work was authored by Shaoru Zhang and last updated on 2026-05-29.
Forty-three patients with HPV-positive oropharyngeal cancer underwent daily cone-beam CT imaging during radiotherapy. The dataset includes 43 radiomic features extracted from the supraglottic region, processed into weekly averages and ratio-to-baseline delta values to predict 6-12 month post-treatment dysphagia. Authored by Levent Sensoy and shared under a CC-BY-4.0 license, this 11.7 MB file was last updated in May 2026.
Two platinum(II) complexes, cis-[PtCl2(C6H14S2O2)-ฮบ2S] and cis-[PtCl2(C26H38O12S2)-ฮบ2S], were synthesized and evaluated for toxicity and antitumor activity. The glycosidic complex was classified in a lower toxicity category than its analogous system, demonstrating reduced toxicity. Both complexes showed tumor inhibition percentages of 57% and 59%, respectively, similar to cisplatin's 59%, while the glycosidic ligand alone showed only 38% inhibition.
A review of preclinical studies indicates monkeys are more sensitive than rats to the serotonin-depleting effects of MDMA. The research, authored by G.A. Ricaurte of Johns Hopkins University, shows a toxic dose of 5 mg/kg in monkeys closely approaches typical human recreational doses of 1.7 to 2.7 mg/kg. These findings suggest a narrow safety margin and heighten concern for potential long-term neurotoxic effects in humans.
Raw data and a model script accompany a journal article testing if single-species data can predict toxicity in ecological systems. The dataset includes results from two factorial microcosm experiments measuring the effects of zinc, phosphorus supply, and pH on Daphnia magna and algal populations. The model, calibrated on single-species data, predicted zinc toxicity within a factor of two for the observed EC50 values.
University of Oxford researchers led by R. Chalk compiled data for over 400 glycopeptides from elastase-digested SARS-CoV-2 Spike antigen and receptor binding domain. The database contains accurate mass, HPLC retention time, peptide sequence, glycan structure, and mass spectra. It supports the Mass-Retention Time Fingerprinting method described in a BioRxiv preprint.
Complex organic chemical mixtures extracted from environmental samples, food items, and human blood were tested in 22 in vitro bioassays targeting neurodevelopmental and reproductive health pathways. The dataset, authored by Beate Escher and last updated in June 2026, contains results from assays including neurite outgrowth inhibition and androgen receptor antagonism. Experimental mixture effects of 24 quantified chemicals were compared to concentration addition models.
A study investigating the immunoregulatory role of CD99 in natural killer cells. Myint Myat Thu authored this research, which analyzes flow cytometry data from peripheral blood mononuclear cells and purified NK cells stimulated with interleukin-2. The dataset was last updated on June 4, 2026.
Dayse A. A. Silva's research dataset contains 4,008 flavonoid molecules from the ChEMBL database screened as potential inhibitors of Plasmodium falciparum enoyl-ACP reductase (PfENR). The dataset was generated through hierarchical virtual screening, including physicochemical similarity filtering and molecular docking with DOCK 6.5 software. The top 30 ranked molecules were further analyzed for intermolecular interaction patterns using AuPosSOM 2.1.
1,173 mutations in chimeric DcuS/EnvZ sensor histidine kinases were screened for signaling outputs in response to fumarate and aspartate. The 883.4 MB dataset includes input and output files for Python and R analysis scripts from the PlesaLab GitHub repository. Lucas Lippert deposited the data on figshare under a CC-BY-4.0 license, with raw sequencing files available in the NIH SRA.
Forty-eight male rats were used in an experimental study investigating the protective effects of whortleberry extract. The research, authored by Doฤukan รzdemir, involved audiologic testing via Distortion Product Otoacoustic Emission and biochemical analysis of blood and cochlear tissue. Results indicated that whortleberry extract protects hearing against cisplatin-induced ototoxicity.
24 novel ionone derivatives were designed and synthesized targeting Acyrthosiphon pisum OBP3 and OBP7. The dataset, created by Zi Zhu and shared under CC-BY-NC-4.0, includes binding affinity measurements ranging from 3.64โ28.68 ฮผM and aphid repellency rates from 28.85โ62.22%.
24 novel ionone derivatives were designed and synthesized targeting Acyrthosiphon pisum OBP3 and OBP7. The dataset, created by Zi Zhu and shared under CC-BY-NC-4.0, includes binding affinity measurements ranging from 3.64โ28.68 ฮผM and aphid repellency rates from 28.85โ62.22%.
A Russian-language dataset for binary classification of texts as toxic or non-toxic. It contains 72,468 training records, balanced 1:1, with 9,059 validation and 9,059 test records, created by author koryl. The dataset was last updated on 2026-07-16.
A 1.5 MB PDF authored by Clara de Oliveira Andrade details the development and evaluation of two novel humanized anti-CD19 CAR-T cell constructs. The document, last updated in May 2026, reports results from in vitro cytotoxicity assays and in vivo xenograft models of B-cell acute lymphoblastic leukemia. It compares the performance of humanized variants H1 and H2 against the murine-derived FMC63 benchmark.
Akhilesh Gupta authored a review paper focusing on analytical methods for estimating amoxicillin sodium and potassium clavulanate in bulk and pharmaceutical dosage forms. The paper discusses the role of pharmaceutical analysis in quality control and the validation of analytical techniques. It covers the chemical properties of amoxicillin and clavulanic acid as described in the introduction.
A review paper discusses gold(I) and gold(III) complexes for their anticancer properties, contrasting them with conventional platinum compounds. The author, Giset Y. Sรกnchez Delgado, compiled this overview from published research, focusing on complexes with phosphine and N-heterocyclic carbene ligands. The paper is available under an Open Access license via the paperswithcode platform.
A dataset of 1150 compounds used to develop and validate machine learning models for predicting acute oral toxicity across six drug scaffolds. The models, including QSAR, q-RASAR, and deep learning methods, were applied to virtually screen over 23,000 untested molecules. The dataset was authored by Jianing Xu and last updated on June 2, 2026.