Found 21 datasets matching "cheminformatics".
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This is a subset of 150 chemical dyes that are housed in the Max Weaver Dye Library at North Carolina State University HISTORY. This dataset is associated with the following...
Search relevance: 105.79 | Views last month: 4 -
The contents of the chemistry database, presently containing ~ 760,000 substances, are available as public domain data for download. The chemistry content underpinning the Dashboard has been...
Search relevance: 46.86 | Views last month: 6 -
For the purpose of this modeling study, extensive curation work was conducted on 13 publicly available PHYSPROP physicochemical property and environmental fate datasets.The dataset supporting the...
Search relevance: 41.00 | Views last month: 2 -
The research done to evaluate how the predictivity of models are effected by error in either the training or the test set is simple to describe conceptually. Benchmark datasets are downloaded from...
Search relevance: 39.77 | Views last month: 0 -
The dataset(s) supporting the conclusions of this article are available via the CompTox Chemistry Dashboard Downloads Page (https://comptox.epa.gov/dashboard/downloads) and MS-Ready GitHub...
Search relevance: 36.17 | Views last month: 0 -
Dataset for "Gaines LGT, Sinclair G, Williams AJ. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integr Environ Assess Manag....
Search relevance: 33.31 | Views last month: 1 -
- Spreadsheet summaries of identifier availability and correctness in Wikipedia - Tabular summaries of identifier availability and correctness in Wikipedia; summary statistics of drugboxes and...
Search relevance: 33.22 | Views last month: 0 -
The original contributions presented in the study are included in the article and online through the TAME Toolkit, available at: https://uncsrp.github.io/Data-Analysis-Training-Modules/, with...
Search relevance: 32.11 | Views last month: 3 -
The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid esters and 108 lactones. The...
Search relevance: 31.81 | Views last month: 9 -
Observed fup data obtained from the literature; SMILES structures obtained from Pubchem SDF files. This dataset is associated with the following publication: Yun, Y.E., R. Tornero-Velez, T....
Search relevance: 31.42 | Views last month: 0 -
Tables S1 and S2 provide photolysis transformation rate data compiled from the scientific literature and EFSA reports, respectively. Table S3 provides rank assignments for each transformation...
Search relevance: 30.67 | Views last month: 0 -
The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances spanning hundreds of lists...
Search relevance: 30.65 | Views last month: 0 -
This dataset consists of rate constants, half-lives and activation energy values for hydrolysis of organic chemicals compiled from journal publications and regulatory reports. The dataset was...
Search relevance: 29.96 | Views last month: 14 -
Link to Github repository containing the source code that can be used to build the Sustainable Chemistry Expert Framework tool. This dataset is associated with the following...
Search relevance: 29.60 | Views last month: 1 -
Figures, Tables, and QRMF for "Charles N. Lowe, Nathaniel Charest, Christian Ramsland, Daniel T. Chang, Todd M. Martin, and Antony J. Williams Chemical Research in Toxicology 2023 36 (3),...
Search relevance: 29.60 | Views last month: 0 -
Data and code for "Mohammed Taha, H., Aalizadeh, R., Alygizakis, N. et al. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in...
Search relevance: 29.43 | Views last month: 0 -
The dataset file contains a list of parent compound names and standardized SMILES strings for both the parent compounds and reported transformation products. The data in the DB-J-ENV tab was...
Search relevance: 28.91 | Views last month: 1 -
The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water...
Search relevance: 26.72 | Views last month: 6 -
Thousands of chemicals are directly added to or come in contact with food, many of which have undergone little to no toxicological evaluation. The landscape of the food-relevant chemical universe...
Search relevance: 26.67 | Views last month: 2
