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1,923 results for “compounds”
Compound extremes WRF simulations
<p>All the data are available in the daily timestep. The extension with irrigation-on and irrigation-off represent two different simulations.<br> All variable details;<br> SLP- Sea Level Pressure<br> SKINTEMP- Land Surface Temperature<br> T2- Air Temperature<br> LHF - Latent Heat Flux<br> SHF - Sensible Heat Flux<br> LHFSHF - Latent Heat Flux + Sensible Heat Flux<br> SH - Specific Humidity<br> PBLH - Planetary Boundary Layer Height<br> SMOIS - Soil Moisture (0-60 cm)<br> VPD - Vapour Pressure Deficit<br> vq_Integrated uq_Integrated - u and v Component of Vertically Integrated Moisture</p>
Wikidata Dump wikidata_chemical-compounds
<p> RDF dump of wikidata produced with <a href="https://tools.wmflabs.org/wdumps/">wdumps</a>. </p> <p> property "og:description" has value "chemical compound"<br> <a href="https://tools.wmflabs.org/wdumps/dump/1074">View on wdumper</a> </p> <p> <b>entity count</b>: 0, <b>statement count</b>: 0, <b>triple count</b>: 0 </p>
Variation of chemical compounds in wild Heliconiini reveals ecological and historical contributions to the evolution of chemical defences in mimetic butterflies
<p>Evolutionary convergence of colour pattern in mimetic species is tightly linked with the evolution of chemical defences. Yet, the evolutionary forces involved in natural variations of chemical defences in aposematic species are still understudied. Herein, we focus on the evolution chemical defences in the butterfly tribe Heliconiini. These neo-tropical butterflies contain large concentrations of cyanogenic glucosides, cyanide-releasing compounds acting as predator deterrent. These compounds are either <i>de novo </i>synthesized or sequestered from their <i>Passiflora</i> host-plant, so that their concentrations may depend on host-plant specialization and host-plant availability. We sampled 375 wild Heliconiini butterflies across Central and South America, covering 43% species of this clade, and quantify individual variations in the different cyanogenic glucosides using liquid chromatography coupled with tandem mass spectrometry. We detected new compounds and important variations in chemical defences both within and among species. Based on the most recent and well-studied phylogeny of Heliconiini, we show that ecological factors such as mimetic interactions and host-plant specialization have a significant association with chemical profiles, but these effects are largely explained by phylogenetic relationships. Our results therefore suggest that shared ancestries largely contribute to chemical defence variation, pointing out at the interaction between historical and ecological factors in the evolution of Müllerian mimicry.</p>
Diffraction data of arsenolite-hydrogen inclusion compound
<p>Diffraction data collected at the European Synchrotron Facility by Dr. Michael Hanfland which show the formation of arsenolite-hydrogen inclusion compound.</p>
Supporting Information for Responses of Biogenic Dimethylated Sulfur Compounds to the Environmental Changes in the East China Sea
<p>This file contained the datasets of Figure 1, Figure 2, Figure 3, Figure S3, and Figure S4 discussed in the publication “Responses of Biogenic Dimethylated Sulfur Compounds to the Environmental Changes in the East China Sea”. There are:</p> <ol> <li>The pH, the concentrations of nitrate and phosphate in the spring 2017 experiment and summer 2018 experiment. The concentrations of organic nitrogen in the spring 2017 experiment.</li> <li>The Chl-a concentrations and the relative abundance of diatom and dinoflagellate in the spring 2017 experiment and summer 2018 experiment.</li> <li>The concentrations of DMS, DMSPd, DMSPp and DMSO in the spring 2017 experiment and summer 2018 experiment.</li> <li>The DMSPd loss rate and DMS production rate in the spring 2017 experiment and summer 2018 experiment.</li> </ol> <p>Ma, Q. Y., Zhang, H. H., Yang, G. P. (2021). Responses of Biogenic Dimethylated Sulfur Compounds to the Environmental Changes in the East China Sea. Submitted to Geophysical Research Letters.</p>
Compound microscope
Creator: Ernst Gundlach (1834–1908) Time of creation: 1869–1871 Jagiellonian University Museum Collegium Maius Inventory number: 5172; 1369/V https://muzea.malopolska.pl/en/objects-list/2746 Source: Objaverse 1.0 / Sketchfab
Prediction of Compounds in Different Local SAR Environments using ECP
<p>SD files of 15 data sets reported in the manuscript are uploaded. Each data set is represented by its CHEMBL Target ID. The file format is provided in the file 'description.txt'.</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>
Follow-up: Prospective compound design using the ‘SAR Matrix’ method and matrix-derived conditional probabilities of activity
<p>Details of the conditional probability calculations on exemplary the matrix provided in Figure 3 of the publication (see Gupta-Ostermann, Hirose, Odagami & Bajorath, Follow-up: Prospective compound design using the ‘SAR Matrix’ method and matrix-derived conditional probabilities of activity, F1000Research 2015, 4:75 , DOI: 10.12688/f1000research.6271.1 ) is provided in an excel sheet. </p> <p>Informative SARMs from the PRISM library are included. Due to proprietary issues the structural information of compounds is not included. Key and value fragments of SARMs are provided with an identifier.</p>
Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds
<p>Three dimensional activity cliffs (3D-cliffs) were systematically determined based on currently available X-ray structures in PDB. The list of all 236, 292, 595 3D-cliffs that were identified from the K<sub>i</sub>, IC<sub>50</sub>, and K<sub>i</sub>/IC<sub>50</sub> sets, respectively, is provided. In addition, on the basis of matched molecular pairs, the 2D structural analogs of 3D-cliff compounds identified from ChEMBL database (release 19) are given.</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>
Bioactive compound classes from ChEMBL20 for molecular hierarchy
<p>Compound structure, scaffold, and CSK of 78,150 (all) and 54,042 (only compounds with a scaffold shared by at least one another compound) compounds, respectively, are provided herein. In addition, each compound is annotated with target and potency information.</p>
Compounds with multi-target activities forming target cliffs and selectivity cliffs
<p>On the basis of high-confidence activity data assembled from ChEMBL release 20, compounds active against one or more pairs of targets are provided (in the file 'Compounds_In_Target_Pairs.xlsx') for the K<sub>i</sub> and IC<sub>50</sub> value-based data sets, respectively. Target cliffs formed by selective compounds are listed in the file 'Target_Cliffs.xlsx'. In addition, selectivity cliffs formed by structurally analogous compounds with significantly different selectivity are given in the file 'Selectivity_Cliffs.xlsx'. The content of individual files is detailed in the README file.</p>
PubChem compounds tested in primary and confirmatory assays
<p>The set of 437,257 compounds that were tested in both primary and confirmatory assays was assembled from PubChem BioAssay collection and deposited in an EXCEL file. For each compound, its compound identifier in PubChem (i.e., cid), the number of primary and confirmatory assays it was tested in and activity annotations are reported.</p>
Compound activity records associated with original publications in ChEMBL 21
<p>Provided are two sets of compound activity records (set 1 and set 2) that were traced back to original publications and assembled from ChEMBL release 21. For each compound-target combination, the corresponding potency measurements and publications are provided. In addition, the list of unique publications is given for both sets 1 and 2.</p>
Compound dry and wet extremes lead to an increased risk of rice yield loss
<p>The dataset consists of relevant results in the paper "Compound dry and wet extremes lead to an increased risk of rice yield loss" submitted to Geophysical Research Letters.</p>
Dataset package for the manuscript "Topological aspects of multi-$\bm{k}$ antiferromagnetism in cubic rare-earth compounds"
<p><strong>Dataset 1:</strong></p><p><strong>Title:</strong> Magnetic phase diagrams of HoCu, ErCu, and TmCu for magnetic field along the [111] axis.</p><p><strong>Description:</strong></p><p>Maxima and points of inflection observed in AC magnetic susceptibility data are stored in "HoCu111_1.dat", "HoCu111_2.dat", "HoCu111_3.dat", "HoCu111_4.dat", "ErCu111_FS.dat", "ErCu111_TS.dat", "TmCu111_FS.dat", and "TmCu111_TS.dat". The first and second columns correspond to temperature and field values of these points, respectively.</p><p> </p><p><strong>Dataset 2:</strong></p><p><strong>Title:</strong> Magnetization and electrical transport properties of bulk TmCu at <i>T </i>= 2K for magnetic field along [111].</p><p><strong>Description:</strong></p><p>The field dependence of the magnetization, longitudinal electrical resistivity, and transverse electrical resistivity are stored in the files "TmCuMagnetization.dat", "TmCuRhoxx.dat", and "TmCuRhoxy.dat", respectively. Contributions to the transverse resistivity that are associated with the normal Hall effect are stored in "TmCuRhoxynormalHall.dat". Anomalous Hall effect contributions that are linear in the magnetization are stored in "TmCuRhoxyAHE.dat".</p><p> </p><p><strong>Dataset 3:</strong></p><p><strong>Title: </strong> Magnetic neutron diffraction intensity as a function of temperature in HoCu at zero magnetic field.</p><p><strong>Description:</strong></p><p>Magnetic neutron diffraction intensity, as recorded by means of rocking-scans of the sample at the single-crystal diffractometer HEiDi (FRMII, Garching), centered around the reciprocal-space position <i><strong>Q</strong></i>0 = (1.5, 1.5, 1), are presented in "HoCuNeutronDiffraction_Int.dat" in terms of a 81 times 25 matrix. The presented intensity is normalized to the monitor. The first index enumerates the momentum transfer difference with respect to the reciprocal-space position <i><strong>Q</strong></i>0 and the second index the temperatures. The respective values are stored in "HoCuNeutronDiffraction_Q.dat" and "HoCuNeutronDiffraction_T.dat".</p>
Molecular dynamics results of the complex 3CLpro allosteric groove with compound 5
<p>Molecular dynamics results of the complex 3CLpro allosteric groove with compound <strong>5</strong>. The protein structure is shown in gray and the compound <strong>5</strong> is shown in magenta.</p>
Accompanying Data - Nitrogenous Compound Utilization and Production of Volatile Organic Compounds among Commercial Wine Yeasts Highlight Strain-Specific Metabolic Diversity
<p>This repository contains all the data and some of the performed statistical analysis from all the measurements in the following paper: Scott Jr WT, Van Mastrigt O, Block DE, Notebaart RA, Smid EJ. Nitrogenous compound utilization and production of volatile organic compounds among commercial wine yeasts highlight strain-specific metabolic diversity. Microbiology spectrum. 2021 Aug 31;9(1):10-128.</p><p>Please cite: Scott Jr WT, Van Mastrigt O, Block DE, Notebaart RA, Smid EJ. Nitrogenous compound utilization and production of volatile organic compounds among commercial wine yeasts highlight strain-specific metabolic diversity. Microbiology spectrum. 2021 Aug 31;9(1):10-128.</p><p>Contact: Dr. William T. Scott (william.scott@wur.nl) or Dr. Eddy J. Smid (eddy.smid@wur.nl) for more information</p>
Data from: Targeted treatment of injured nestmates with antimicrobial compounds in an ant society
<p>Infected wounds pose a major mortality risk in animals. Injuries are common in the ant <em>Megaponera analis,</em> which raids pugnacious prey. Here we show that <em>M. analis</em> can determine when wounds are infected and treat them accordingly. By applying a variety of antimicrobial compounds and proteins secreted from the metapleural gland to infected wounds, workers reduce the mortality of infected individuals by 90%. Chemical analyses showed that wound infection is associated with specific changes in the cuticular hydrocarbon profile, thereby likely allowing nestmates to diagnose the infection state of injured individuals and apply the appropriate antimicrobial treatment. This study demonstrates that <em>M. analis</em> ant societies use antimicrobial compounds produced in the metapleural glands to treat infected wounds and reduce nestmate mortality.</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.