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12 results for “compound data set”
Distinguishing between pan assay interference compounds (PAINS) that are promiscuous or represent dark chemical matter - data set and prediction models
<p>Data sets of promiscuous PAINS (PROM_PAINS) and dark chemical matter PAINS (DCM_PAINS) are provided and support vector machine models built on the basis of original and balanced training data (see readme.txt).<br> </p>
Detailed data sets of MMP-cliffs, SAR transfer series, RECAP-MMPs and compound activities
<p>An up-to-date version of three MMP-based data sets derived from compounds included in the latest release of ChEMBL is presented. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The structural data and information are provided in eight different files comprising the data sets of MMP-cliffs, SAR transfer series, and RECAP-MMPs. Compound activities are incorporated in files of RECAP-MMPs. For transfer series, substituted fragments are also provided. All MMP-cliffs, SAR transfer series with approximate or regular potency progression, and RECAP-MMPs are provided in canonical SMILES representation on a per-target basis separately for the Ki and IC50 subsets. The corresponding files are clearly designated.</p>
Sets of ChEMBL compounds with high or low confidence activity data
<p>Two sets of compounds assembled from ChEMBL release 20 that were annotated with high or low confidence activity data were provided in separate files. For each compound in a file, the unique compound identifier (i.e., molregno), the number of targets in individual years (from 1976 to 2014) and the list of target annotations (if any) was given.</p>
Year-round observations of stable carbon isotopic composition of diacids and related compounds in fine aerosols at Tianjin, North China – Data set
<p>To better understand the origins and photochemical processing of water-soluble organic aerosols in the Tianjin region, North China, we studied the stable isotopic composition (δ<sup>13</sup>C) of diacids, oxoacids, α-dicarbonyls, citric acid and fatty acids in fine aerosols (PM<sub>2.5</sub>) collected at an urban (Nankai District, ND; <em>n</em> = 121) and a suburban (Haihe Education Park, HEP; <em>n</em> = 40) sites in Tianjin from 5 July 2018 to 4 July 2019. The δ<sup>13</sup>C of diacids and related compounds were measured using a capillary gas chromatography (Agilent 7890B) coupled with isotope ratio mass spectrometry (GC-irMS) system. Based on seasonal variations in δ<sup>13</sup>C of selected species and linear relations with their concentrations and mass ratios, we found that the diacids and related compounds were mainly derived from fossil fuel including coal combustion and biomass burning and photochemical processing, preferably in gaseous- and aqueous-phases in warm (March-September) and cold (October-February) periods, respectively, in Tianjin, North China.</p>
Compound activity data sets for 15 biological targets compiled from the ChEMBL and PubChem databases.
<p>Compound activity data sets for the 15 biological targets are deposited, along with structure-activity relationship matrices IDs. Active compounds were extracted from the ChEMBL database and inactive were from the PubChem database. Details of the data sets are described in the original publication. and the summary of the data sets is given in the readme.txt file. </p>
Bulk components and diacids and related compounds in size-segregated aerosols at Tianjin, North China – Data set
<p>To better understand the sources of atmospheric aerosols in winter, we collected size-resolved (9-stage) aerosols at Tianjin, North China, and studied for inorganic ions, carbonaceous components, diacids and related compounds. Inorganic ions were measured using ion chromatography (ICS-5000 System, China, Dai An). Organic carbon (OC) and elemental carbon (EC) were measured using OC/EC analyzer (USA, Sunset Laboratory Inc.), based on thermal light reflectance following the IMPROVE protocol of the protective visual environment. Water-soluble organic carbon (WSOC) was measured using the total organic carbon (TOC) analyzer (model: OI, 1030W + 1088). Concentrations of diacids and related compounds were measured using a capillary gas chromatography (GC; Agilent 7890B). Peak identification was carried out with reference to authentic standards retention time measured by GC-FID and mass spectra performed using a GC-mass spectrometry (GC-MS) system. Based on the results obtained, we found that the atmospheric aerosols over the Tianjin region, North China were derived from mixed: both anthropogenic and biogenic, sources and the subsequent secondary formation/transformations were also important in winter.</p>
Curated data-set of crystal-structure prototypes of binary and ternary sp-d valent compounds
<p>Curated collection of binary and ternary compounds of sp-valent elements and d-valent elements and their crystal-structure prototype. The data set includes binary and pseudo-binary compounds in binary prototypes (BinaryPrototype-BinaryCompound.csv), offstoichoimetric and ternary compounds in binary prototypes (BinaryPrototype-BinaryOffstoichiometricAndTernaryCompound.csv) and ternary compounds in ternary prototypes (TernaryPrototype-TernaryCompound.csv). The first column in each data set corresponds to the crystal-structure prototype, the second column to the chemical composition. Ternary compositions labelled A-B+C indicate that element B and element C occupy the same sublattice of the crystal structure. A+B-C correspondingly indicates that element A and element B occupy the same sublattice. These data sets were used to construct structure maps for predicting the crystal structure of a compound from only its chemical composition. For details on curation, further discussions and structure maps see original publications (Chem. Mater. 28, 2550−2556, 2016 and Modelling Simul. Mater. Sci. Eng. 25, 074002, 2017).</p>
The metabolomics raw data and a supporting statistical analyses data set for publication: Metabolomic analysis revealed the absence of the principal antimicrobial compound of Pseudomonas donghuensis P482, 7-hydroxytropolone, under restricted nutrient conditions.
<p><a href="../api/records/11220997/draft/files/Metabolomic%20analyses%20raw%20files.zip/content" target="_blank" rel="noopener noreferrer">Metabolomic analyses raw files</a>, Compounds analyses, Hierarchical Condition tress and PCA Scores are uploaded.</p>
Molecular and 13C isotopic composition of diacids and related compounds in wintertime PM2.5 at three sites over Northeast Asia – Data set
<p>To investigate the spatial changes in atmospheric organic aerosols (OA) loading and composition over the northeast Asian region, fine aerosols (PM<sub>2.5</sub>) were collected at three sites: Tianjin (TJ), North China and in Padori (PD) and Daejeon (DJ), South Korea, during winter 2019. We studied the molecular distributions and compound-specific carbon isotopic composition (δ<sup>13</sup>C) of dicarboxylic acids (diacids), oxocarboxylic acids (oxoacids) and α-dicarbonyls as well as the carbonaceous and inorganic ionic components in two sets of selected samples, representing a clean and a polluted period, during the campaign. Based on the molecular distributions and δ<sup>13</sup>C of diacids and related compounds and mass ratios and linear relations of selected species, we discuss the origins of OA and the influence of long-range transported air masses on their loading and composition over Northeast Asia.</p>
Compound data sets for differential evolution calculation and a descriptor list
<p>Nine compound activity classes were assembled from ChEMBL version 22 as described in reference 1. In addition, the descriptor list reported in reference 1 is provided.</p> <p>Reference:</p> <p>1 Miyao T, Funatsu K and Bajorath J. Exploring differential evolution for inverse QSAR analysis. F1000Research 2017, <strong>6</strong>(Chemical Inf Sci): 1285</p>
Compound data sets for support vector machine and regression modeling
<p>Provided are compound data sets used for support vector machine and support vector regression modeling and associated information.</p>
Data sets for compound promiscuity analysis and predictions
<p>Deposited are three data sets containing compounds with multi- or single-target activity, which were assembled from the PubChem BioAssay database for promiscuity predictions [1]. The design and composition of these data sets are described in the original publication [1] and a forthcoming data note detailing the deposition. A brief summary of the data structure is provided in the readme.txt file accompanying the data sets.</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.