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Found 13 dataset(s) matching "SMILES".
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Data files for "Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach". This dataset is associated with the following...
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Table S1: Tox21 IDs mapped to NCGC IDs, PubChem IDs, and DSSTox IDs, and indicating NCATS, NTP and EPA partner library associations (date stamped February 24, 2020). Table S2: DSSTox TOX21SL list...
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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...
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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....
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The JRC dataset (doi: 10.1016/j.tiv.2016.07.014) includes reported outcomes in chemico, in vitro and in vivo tests for skin sensitisation. The Tox21 dataset was downloaded from the EPA CompTox...
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QSAR Model Reporting Formats. Examples of R code: feature selection and regression analysis. Figure S1: Data distribution of logBCF, BP, MP and logVP. Figures S2–S5: Relationship between model...
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Data for Ann M. "Richard, Ryan Lougee, Matthew Adams, Hannah Hidle, Chihae Yang, James Rathman, Tomasz Magdziarz, Bruno Bienfait, Antony J. Williams, and Grace Patlewicz, Chemical Research in...
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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...
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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...
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In vitro and in vivo data for the estrogen receptor. The in vivo data is for binding, agonism, and antagonism. The in vivo data is from mouse uterotropic assay data. The following columns are...
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The Conductivity, Temperature and Depth (CTD) data were collected from Coastal Waters of California as part of Northern California Shelf Mixed Layer Experiment (SMILE). Six months data was...
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This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the Estimation Program Interface Suite...
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Here we describe the development of an automated KNIME workflow to curate and correct errors in the structure and identity of chemicals using the publically available PHYSPROP physico-chemical...
