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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
Training, validation, and testing data support the research paper "3D Structural Analysis of Plasmodium Falciparum to Detect Inhibitors." The dataset, authored by Arham Wasti and hosted on Harvard Dataverse, is intended for applying machine learning to malaria drug discovery. It was last updated on April 25, 2026.
The AI3 Protein-Ligand Binding Affinity Dataset was created by teams from IIIT Hyderabad, Intel, AWS, and Insilico Medicine. It contains physics-based calculations on approximately 20,000 protein-ligand complexes, including molecular dynamics snapshots and binding affinities calculated via the MM-PBSA method. The dataset provides 3D coordinates and CSV files with energy components like electrostatic and van der Waals interactions.
Laboratory studies determined the 96-hour lethal concentration (LC50) for 13 chemicals on juvenile rainbow trout. The dataset includes toxicity rankings for three ammonia-based fire retardants, five surfactant-based foams, three nitrogenous chemicals, and two anionic surfactants. The study was conducted by the CEOS_EXTRA organization.
A preclinical toxicity study of the empty P2 poly(2-oxazoline) block copolymer in Rhesus Macaques. The dataset includes results from low-dose (30 mg/kg) and high-dose (90 mg/kg) trials conducted in July 2023 and January 2025, respectively, on four named subjects. The data was authored by Jacob Ramsey and last updated in April 2026.
Raw data from a study measuring the effects of environmentally relevant microplastics on earthworms (Eisenia fetida). The dataset includes measurements of ingestion, survival, reproduction, and avoidance responses across common polymer types. Author Ryan Prosser contributed the data to the Borealis Harvested Dataverse, with a last update recorded on 2026-04-25.
The Cell Painting Gallery is a collection of image datasets created using the Cell Painting assay. Images of cells are captured by microscopy to reveal the response of labeled cell components to treatments like genetic perturbations, chemicals, or drugs. The collection is maintained by the Carpenter–Singh and Cimini labs at the Broad Institute.
5.5 KB XLS file contains computational docking scores comparing a novel compound DdpMPyPEPhU against FDA-approved drugs Lapatinib and Tamoxifen. The dataset includes metrics like Binding Affinity, MM-GBSA, and RMSD for three protein receptors: CDK2, ER-α, and GR. Authored by Shaban Ahmad and last updated in March 2026, it is shared under a CC BY 4.0 license.
Experimental data compares copper uptake and physiological responses in two marine fish species, the clear nosed skate (Raja erinacea) and the sculpin (Myoxocephalus octodecemspinosus), during controlled exposure to elevated water-borne copper for up to seven days. The study was conducted by SCIOPS, measuring gill copper concentrations, plasma ammonia levels, and Na+/K+-ATPase activity across multiple tissues. It investigates osmoregulatory disturbance as a primary toxic mechanism of copper in marine elasmobranchs and teleosts.
A dataset by Raúl Acosta-Murillo, last updated in March 2026, comparing the performance of different chemical representations for predicting pIC50 values. The 5.5 KB Excel file contains coefficient of determination (R²) and Root Mean Square Error (RMSE) values, with the highest-performing representation indicated in bold. The dataset's specific row count and column details are not provided in the metadata.
Fifteen novel anticancer peptide sequences were generated by artificial intelligence. The dataset provides calculated physicochemical properties and bioactivity scores for each sequence. Binyu Li authored this resource, which was last updated in March 2026.
Network pharmacology and computational dissection reveals how Solanum trilobatum bioactives modulate steroid receptor-associated signaling in breast cancer. This dataset, shared under a CC-BY-4.0 license, contains molecular docking and simulation results likely detailing compound-target interactions. Its cross-platform presence on figshare signals its importance for computational pharmacology research.
30711 bytes of computational data support a network pharmacology study of Solanum trilobatum compounds targeting steroid receptor signaling in breast cancer. The dataset, likely containing molecular docking scores and network analysis results, is associated with a published research article. Its columns suggest details on bioactive compounds, protein targets, and interaction metrics.
Network pharmacology and computational dissection of Solanum trilobatum bioactives reveals modulation of steroid receptor associated signalling in breast cancer. This 276 KB Excel file likely contains molecular docking and simulation results, such as binding scores or compound-protein interactions, supporting the study's computational analysis. Its presence on multiple platforms suggests it is a core supplementary file for the associated research.
An 82 KB Excel file contains computational results from a network pharmacology and molecular docking study of Solanum trilobatum bioactives against breast cancer steroid receptors. The dataset is associated with a research article investigating the modulation of steroid receptor-associated signaling pathways. Its specific contents, likely including compound-receptor interaction scores or network node data, require verification after download.
Additional file 8 from a study on the network pharmacology and computational dissection of Solanum trilobatum bioactives. The 65 KB XLSX file likely contains results from molecular docking and simulation analyses targeting steroid receptor-associated signaling in breast cancer. Its cross-platform presence on figshare suggests it is a core supplementary dataset for the published research.
Data supporting a publication on the relationship between free Gd3+ concentration and its accumulation and toxicity in the green alga Chlamydomonas reinhardtii. The dataset was authored by Claude Fortin and last updated on April 25, 2026. It is hosted on the Borealis Harvested Dataverse platform.
James Garbarino of Loyola University Chicago authored a series of essays exploring the psychological and social challenges faced by children globally. The work likely contains textual analysis and discussion on topics including trauma, poverty, child abuse, and the impact of war. The dataset's specific size, format, and temporal coverage are not detailed in the provided metadata.
Comparative ADMET predictions for the compound DdpMPyPEPhU were generated using the QikProp software. The dataset, shared by Shaban Ahmad, contains computational findings suggesting the compound's potential as a multitarget therapeutic candidate. Specific row and column counts are unavailable.
A 5.5 KB Excel file contains pharmacokinetic profiles for ten selected polyphenols, focusing on their ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties. The dataset, created by Farid Ataya, supports computational drug discovery research for these natural compounds.
Necent's AI Security Dataset provides 691,331 examples for AI safety research. The collection unifies 15 source datasets covering 26 languages and various attack types. It was last updated in March 2026.