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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
607 drug combinations compiled for a specific analysis. The dataset was authored by Comkrit Lomloy and last updated on May 12, 2026. It is a small dataset, stored in a 48.8 KB CSV file.
607 drug combination profiles propagated across a network of 2100 genes. The dataset was authored by Comkrit Lomloy and last updated on May 12, 2026. It is available as a 25.4 MB CSV file under a CC-BY-4.0 license.
Experimental and computational data from a study exploring the anti-tumor effects of resibufogenin (RBG) on castration-resistant prostate cancer (CRPC). The dataset includes results from cell viability assays, network pharmacology analysis, and molecular docking simulations. It was authored by Yuanxin Xing and last updated on April 14, 2026.
2,649 per- and polyfluoroalkyl substances (PFASs) classified for bioactivity potential using computational models. The dataset was created by Wenting Li and published on figshare in April 2026. It integrates quantitative structure–activity relationship (QSAR) models and molecular docking binding scores for PFAS interactions with six health-relevant proteins.
A 17.4 MB dataset from a 2026 study by Xue Lv investigates dexmedetomidine's mechanism in alleviating blood-brain barrier disruption following cerebral ischemia-reperfusion injury in rats. The research combines network pharmacology predictions with in vivo validation using a rat model established via the suture-occlusion method. It includes results from neurological scoring, behavioral assessments, histological examination, western blotting, and immunofluorescence analysis.
Yu Ma's dataset contains predicted compound binding affinities for 81 reproductive toxicity targets, generated using a classification pretraining-regression fine-tuning framework. The data is stored in an XLSX file of 344.0 KB and was last updated on 2026-04-15. The framework demonstrated an average R² improvement of 0.324 under stringent testing and achieved a best model performance of R² = 0.797.
Yu Ma's dataset contains predicted compound binding affinities for 81 reproductive toxicity targets, generated using a classification pretraining-regression fine-tuning framework. The data is stored in an 89.3 KB XLSX file and was last updated on April 15, 2026. The framework was evaluated across six dual-encoder models and three data-split strategies, with the best-performing model achieving an R² of 0.797 and an MSE of 0.370.
897.3 KB of bioactivity data curated from the ChEMBL database, focusing on Molecular Initiating Events and Key Events, with additional datasets from Tox21 and ToxCast. Muhammad Jawahir assembled this dataset to enable reproducible machine learning research in computational toxicology. It was last updated in April 2026.
A review paper authored by Pedro F. Pinheiro from the University of Lisbon, sourced from paperswithcode. The paper presents structural data on the NKp30 receptor, focusing on its ligand-binding site and conformational changes. It reviews the translation of NKp30 structural changes to disease progression and its role in therapies like CAR-T.
A pharmaceutical case study demonstrates a Bayesian approach for sequential model-based design of experiments (MBDoE). The research from The University of Texas at Austin compares the proposed Bayesian method to a leave-out approach for designing A-optimal experiments. Results indicate the Bayesian approach is superior for experiment design, while a subset-selection-based leave-out approach yields better parameter values for subsequent estimation.
Mason Schneier from Missouri University of Science and Technology authored this review paper discussing the progression of endotoxin detection techniques. The paper provides an overview of upstream manufacturing processes and downstream purification techniques used to remove endotoxins from therapeutic products. It investigates the effectiveness of these purification processes from perspectives of precision and cost-effectiveness.
Experimental data from a study investigating the PLCβ1-PKCα-CREB signaling pathway in methamphetamine-induced neurotoxicity and self-administration in rats. The dataset was produced by researchers at Ningbo University and is associated with an open-access paper. The specific number of records and features is not provided.
Tulane University research led by Abhinav R. Jain investigates the role of the C-terminus in adenosine receptor signaling. The dataset likely contains results from yeast MAPK response-based fluorescence assays and mammalian cell (HEK-293) cAMP-linked signaling experiments comparing full-length A1R and A2AR receptors with their truncated variants. It supports findings that the C-terminus is essential for G-protein activation but not for signaling specificity.
Aparna G. Shenoy published a computational study on 2026-04-10 investigating ergosterol as a modulator of intestinal cholesterol absorption. The research includes molecular docking, ADMET profiling, molecular dynamics simulations, and binding free energy calculations comparing ergosterol, ezetimibe, and cholesterol interactions with the NPC1L1 protein. The dataset is a 713.1 KB supplementary document detailing the methods and results of this in silico analysis.
A 10.7 KB Excel file published on figshare by Aparna G. Shenoy on April 10, 2026. It contains computational results from a study exploring ergosterol's potential to modulate intestinal cholesterol absorption via the NPC1L1 protein. The data includes molecular docking scores, ADMET profiles, and MM-PBSA binding free energy calculations comparing ergosterol, ezetimibe, and cholesterol.
A 148.2 KB review document authored by Elizabeth A. Hughes and last updated in April 2026. It discusses the high failure rate of oncology chemotherapies compared to other drug classes and the need to reframe preclinical drug efficacy evaluation. The text explores traditional pharmacodynamic and pharmacokinetic methods, as well as pharmacokinetic-pharmacodynamic models for tumor growth inhibition.
A 30-day experimental study by Richard Haakonde, published on figshare in 2026, evaluating the protective effect of Carica papaya leaf ethanolic extract against lead-induced toxicity in Wistar rats. The dataset likely contains results from 30 animals across 6 treatment groups, measuring body weight changes, lead concentrations in blood and tissues, and oxidative stress markers. The findings suggest the extract may mitigate lead toxicity through chelation and antioxidant activities.
Functioning as a multimodal biomedical knowledge graph assembled from DrugBank, DisGeNET, and Hetionet, comprising more than 2.2 million edges. It was used to train and evaluate a heterogeneous attention-based meta-learning graph neural network (HAMGNN) for computational drug repurposing and biomarker discovery. The model was tested using a disjoint disease-based (cold-start) evaluation protocol.
A 14.4 KB dataset from a 2026 study published in the International Journal of Phytoremediation. The data includes results on pharmaceutical concentrations in Lemna minor tissues and plant parameters such as biomass, chlorophyll content, and phenolic compounds. The dataset was created by Magdalena Urbaniak and colleagues.
Research data supporting a study on the allosteric modulation of the cannabinoid type 1 receptor (CB1R) by compound ZCZ011. The dataset includes results from in vitro studies using primary neuronal and microglial cultures, as well as molecular modeling and dynamics simulations of enantiomers (R)-ZCZ011 and (S)-ZCZ011. It was authored by Yadav-Samudrala, Barkha and harvested by ODUM Dataverse.