Loading...
Loading...
Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
Apo2Mol Dataset is a structure-based drug design resource containing 24,601 paired apo and holo protein structures, along with their associated ligands and binding pockets. It was created by AIDD-LiLab and last updated on Hugging Face in December 2025. The dataset is designed for training and evaluating pocket-aware 3D molecule generation models.
NOAA's National Status and Trends Bioeffects Program conducted a survey measuring sediment toxicity in the Hudson-Raritan Estuary. The dataset comprises 174 total sediment samples collected in two phases during 1991 and 1993. Researchers performed multiple laboratory bioassays, including amphipod survival tests and bivalve embryo development tests, and analyzed samples for chemical contaminants like PAHs and pesticides.
BindingDB is a public database of measured binding affinities for drug-like molecules and their protein targets. This Kaggle dataset, titled 'bindingdb-onco-admet', likely contains a curated subset focused on oncology and ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties. The specific number of rows, columns, and source details are not provided in the available metadata.
Expansion Therapeutics collected this real-world ADMET data during recent drug discovery campaigns targeting RNA-mediated diseases. The dataset, released by openadmet on Hugging Face, contains measurements from preclinical optimization programs. It was last updated on December 5, 2025.
Antarctic bioassay data showing the response of the microgastropod Skenella palludinoides to Special Antarctic Blend diesel and Ardrox 6120 dispersant. The dataset contains results from Water Accommodated Fractions (WAF), Chemically Enhanced WAF (CEWAF), and dispersant-only treatments, with mortality curves and LC50 values calculated from experiments lasting up to 35 days. Data was collected by AU_AADC and last updated in May 2014.
DrugBank is a widely-used bioinformatics and cheminformatics resource. This dataset likely contains the full DrugBank database, which includes information on drugs and drug targets. Published on Kaggle.
2026 data from Harvard Dataverse supports research on multi-target antivirals from Selaginella bryopteris. The dataset, authored by Alejandro Morales-Bayuelo, contains computational results for compounds Amentoflavone and Myo-Inositol.
Kaggle hosts an AI-driven dataset for molecular property prediction in drug discovery research. The dataset's author, organization, and specific scale are unknown. Its last update date is also unspecified.
Roman Urdu text data annotated for toxic language, sourced from the Kaggle platform. The dataset likely contains text samples with labels indicating the presence of harmful or offensive content. Specific details on volume, author, and collection timeframe are not provided in the available metadata.
AAS Project 3054 produced this dataset containing results of toxicity tests with early life stages of the Antarctic sea urchin Sterechinus neumayeri. Tests were conducted at Davis Station during the 2010/11 summer season to assess sensitivity to three fuel types: Special Antarctic Blend diesel, Marine Gas Oil diesel, and an intermediate grade Fuel Oil. The dataset consists of Excel spreadsheets with separate worksheets for test conditions and results.
A PhD thesis from 2018 presents statistical methods for analyzing ecotoxicological data to derive environmental quality guidelines. The research focuses on Antarctic toxicity data and proposes improvements for dose-response modeling and species sensitivity distribution (SSD) construction. The work was conducted by an author affiliated with the Australian Antarctic Data Centre (AU_AADC).
Integrated Total Hydrocarbon Content (THC) exposure concentrations in micrograms per liter, derived from water accommodated fractions of three marine fuels. Data was used to model sensitivity estimates for Antarctic invertebrates over exposure periods from 24 hours to 21 days. The dataset was produced by the Australian Antarctic Data Centre (AU_AADC) and last updated in June 2012.
Six invertebrate species from Macquarie Island were exposed to copper, zinc, and cadmium in controlled 14-day laboratory tests. The study, conducted by AU_AADC and last updated in 2015, used a static non-renewal regime with five metal concentrations and a control, each with 3-5 replicates. Collection sites were verified as free of metal contamination via ICP-OES analysis of seawater.
Three gastropod species endemic to the subantarctic Macquarie Island were exposed to five concentrations of copper in controlled seawater tests. Experiments were conducted both on the island and at the Australian Antarctic Division in Tasmania between the 2013/14 austral summer and 2015. The description details precise collection habitats, laboratory acclimation periods, and strict water quality controls for the toxicity tests.
Two 14-day bioassays testing the toxicity of cadmium, copper, and zinc, both individually and in mixtures, to Antarctic marine copepods. The experiments were conducted during the 2012-2013 season at Davis Station, East Antarctica, with mortality counts and measured metal concentrations recorded. Data are provided in Excel workbooks containing point estimates like LC10 and LC50 values calculated at 4, 7, 10, and 14 days of exposure.
Bioassay results show the response of the Antarctic nemertean Antarctonemertes unilineata to contamination from Special Antarctic Blend diesel, Marine Gas Oil, and Intermediate Fuel Oil 180, chemically dispersed with Ardrox 6120, Slickgone LTSW, and Slickgone NS. Experiments were conducted at Casey station and the Antarctic Division's Marine Research Facility at 0°C, with sublethal and lethal endpoints assessed over 16 to 24 days. The dataset includes measurements of total hydrocarbon content from water samples taken before and after four-day water changes.
Antarctic soil from the Thala Valley waste site at Casey Station was treated with silica or an orthophosphate-silica mix in a 2013 pilot study. The dataset contains Toxicity Characteristic Leaching Procedure (TCLP) results for leachable concentrations of copper, zinc, arsenic, and lead in treated and untreated soil samples. Data was analyzed by the Australian Antarctic Division using ICP-OES.
Three bioassays assess the toxicity of copper, cadmium, lead, zinc, and nickel to the Antarctic marine microalga Cryothecomonas armigera. Tests were conducted at 0°C over 23-24 days, measuring growth rates and cellular parameters like chlorophyll fluorescence and lipid content. The dataset, last updated in 2016, originates from the Australian Antarctic Data Centre.
The dataset from the Australian Antarctic Division contains results from bioassays conducted between 19 July and 2 September 2014. It shows the response of Antarctic Polychaetes Ophryotrocha orensanzi to contamination from IFO 180 fuel and the dispersants Ardrox 6129, Slickgone LTSW, and Slickgone NS. Test solutions were prepared following specific methods and tested at controlled concentrations and temperatures.
Harvard Dataverse hosts molecular simulation data associated with a network pharmacology study. The research, authored by Alejandro Morales-Bayuelo, investigates Amentoflavone and Myo-Inositol as potential multi-target antivirals derived from the plant Selaginella bryopteris. The dataset's specific structure, including row and column counts, is not detailed in the available metadata.