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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
The National Ocean Service collected sediment toxicity data from multiple U.S. coastal regions between March 18, 1991 and March 3, 1993 as part of the National Status and Trends program. Data includes results from three laboratory toxicity tests performed on surficial fine-grained sediments: a 10-day amphipod survival test, a 48-hour clam larvae test, and a 15-minute bacterial bioluminescence test. The study aimed to assess the spatial extent and severity of toxicity in estuaries like the Hudson-Raritan Estuary and Tampa Bay.
Data from 2000 and 2001 characterize chemical contamination, sediment toxicity, and benthic community structure in the San Francisco Bay estuary system. The National Oceanic and Atmospheric Administration's National Centers for Environmental Information (NOAA NCEI) collected samples using a stratified probabilistic design based on the sediment quality triad approach. Measurements include toxicity bioassays and biomarker responses.
Antarctic soil nematodes from Clark Peninsula, Bailey Peninsula, and Robinsons Ridge were collected in the austral summer of 2013/14. The dataset likely contains counts of nematodes and eggs on agar plates, survival percentages in aqueous exposures, and measured copper concentrations from toxicity tests conducted at 15°C. Data was produced by AU_AADC and last updated in April 2016.
Bioassay results from 2014 show the response of the Antarctic amphipod Paramoera walkeri to contamination from Special Antarctic Blend diesel, Marine Gas Oil, and Intermediate Fuel Oil, both alone and chemically dispersed. The data includes mortality curves and LC50 values derived from tests using Water Accommodated Fractions and Chemically Enhanced Water Accommodated Fractions prepared under controlled laboratory conditions. The dataset was contributed by the Australian Antarctic Data Centre (AU_AADC) and last updated on NASA's Earthdata platform in July 2014.
February 2013 to April 2015 data from an in-situ mesocosm experiment on Macquarie Island assessing the toxicity of residual hydrocarbons on soil microbial communities. The dataset contains semi-processed and processed microfluidic qPCR results for 90 soil samples, assaying 14 functional genes, generated by the Australian Antarctic Data Centre. It includes gene copy numbers, treatment concentrations, and environmental parameters.
Bioassay results showing the response of larval Antarctic Sterechinus neumayeri sea urchins to contamination from IFO 180 fuel and Slickgone NS dispersant. The metadata record contains two spreadsheets detailing survival data and hydrocarbon analysis results from experiments conducted at 0°C. Data was produced by the Australian Antarctic Data Centre (AU_AADC) and last updated in February 2014.
Real-world ADMET data collected by Expansion Therapeutics during recent drug discovery campaigns for RNA-mediated diseases. The dataset contains measurements for off-targets and properties of interest, representing a blinded test set for the OpenADMET-ExpansionRx Challenge. It was published by openadmet on Hugging Face and last updated on October 27, 2025.
ASAC project 1163 collected soil toxicity data from the Casey Main Power House Special Antarctic Blend fuel spill site during the 2005-2006 austral summer. Soil was sampled nine times from 32 sites representing contamination levels from 0 to 25,000 mg kg-1 SAB. Assays measured carbohydrate utilization, nitrification, denitrification, and microbial biodiversity.
Survey results detail sediment toxicity in San Francisco Bay using multiple bioassay techniques. Data collection occurred over a focused three-month period from January to March 1990. The survey was conducted by Advanced Technology, Inc. and Toxscan, Inc./Kinnetic Laboratories, Inc. for a NOAA Quick Reaction Task Order.
A series of toxicity tests were conducted using the marine microgastropod Skenella paludionoides between 2006 and 2010. Tests determined the species' sensitivity to the common metal contaminants cadmium, copper, nickel, lead, and zinc. The data was collected by the Australian Antarctic Division, with biota sourced from Casey and Davis stations.
AU_AADC provides observed and predicted toxicity data from bioassays with two Antarctic marine microalgae species, Phaeocystis antarctica and Cryothecomonas armigera. The dataset includes results from exposures to mixtures of five metals at two ratios, with toxicity predicted using Independent Action and Concentration Addition models. The metadata record was last updated on April 30, 2018.
Eighteen experiments from 2005-2006 measured chlorophyll fluorescence decline in three Antarctic macroalgae species exposed to copper, zinc, and cadmium. Data consists of hourly 2D image files captured by a robotic PAM fluorometer, organized by experiment, species, metal, and duration. The dataset was collected at Casey Station by the Australian Antarctic Data Centre.
Snow algae samples collected from the Windmill Islands region near Casey Station, Antarctica, in 2001 were analyzed for UV-protecting compounds. The dataset likely contains fields for species, location, sample, date, and identified compounds. The analysis was conducted by the Australian Antarctic Data Centre using GC/MS methods and the NIST mass spectral library for tentative structural assignments.
Pillbox contains metadata for oral solid dosage form medications, derived from FDA drug labeling. The dataset includes physical characteristics, active and inactive ingredients, National Drug Codes, and information about marketing firms. It was retired on January 28, 2021, and its final image library remains available for research.
3,300 human-annotated Thai tweets categorized into 2,027 toxic and 1,273 non-toxic samples. The corpus includes labels from three annotators guided by a 44-word dictionary and accounts for 506 tweets that are no longer publicly available via a TWEET_NOT_FOUND placeholder in the text field.
SAIR provides 1,048,857 unique protein-ligand pairs and 5.2 million 3D structures curated from ChEMBL for drug discovery research. Created by SandboxAQ in collaboration with Nvidia and updated in August 2025, it pairs binding potency measurements with structural data.
162 sediment samples were collected from five estuaries in coastal South Carolina and Georgia. The National Oceanic and Atmospheric Administration's National Centers for Environmental Information (NOAA NCEI) gathered this data through a survey performed in 1993 and 1994. Samples were tested for toxicity using multiple laboratory bioassays and analyzed for trace metals and organic compounds.
Experimental data on the toxicity of lead, copper, zinc, and cadmium in seawater to juvenile Abatus heart urchin species. The dataset includes mortality observations over 96 and 240-hour exposure periods, with fields for species, toxicant, concentration, and environmental parameters like pH and salinity. Data was collected under the ASAC_2201 project and last updated in February 2003.
From March 1991 to July 1996, the NOAA National Status and Trends Program conducted surveys of sediment toxicity and biological effects in selected U.S. bays and estuaries. The data includes results from laboratory toxicity tests and biomarker measurements in bivalve molluscs and demersal fishes. It was collected to identify spatial patterns, severity, and relationships between biological effects and toxicant concentrations.
5,000 Ukrainian tweets were filtered and labeled via the Toloka.ai crowdsourcing platform, resulting in a balanced set of 2.5k toxic and 2.5k non-toxic texts. This dataset is part of the larger multilingual_toxicity_dataset collection. It was uploaded by ukr-detect and last updated in November 2024.