cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.2810056.v1
title: QSAR study on the antimalarial activity of <i>Plasmodium falciparum</i> dihydroorotate dehydrogenase (<i>Pf</i>DHODH) inhibitors

description: <i>Plasmodium falciparum</i>, the most fatal parasite that causes malaria, is responsible for over one million deaths per year. <i>P. falciparum</i> dihydroorotate dehydrogenase (<i>Pf</i>DHODH) has been validated as a promising drug development target for antimalarial therapy since it catalyzes the rate-limiting step for DNA and RNA biosynthesis. In this study, we investigated the quantitative structure–activity relationships (QSAR) of the antimalarial activity of <i>Pf</i>DHODH inhibitors by generating four computational models using a multilinear regression (MLR) and a support vector machine (SVM) based on a dataset of 255 <i>Pf</i>DHODH inhibitors. All the models display good prediction quality with a leave-one-out <i>q</i><sup>2</sup> &gt;0.66, a correlation coefficient (<i>r</i>) &gt;0.85 on both training sets and test sets, and a mean square error (MSE) &lt;0.32 on training sets and &lt;0.37 on test sets, respectively. The study indicated that the hydrogen bonding ability, atom polarizabilities and ring complexity are predominant factors for inhibitors’ antimalarial activity. The models are capable of predicting inhibitors’ antimalarial activity and the molecular descriptors for building the models could be helpful in the development of new antimalarial drugs.
DOI: 10.6084/m9.figshare.2951263.v54
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2804578
title: Imaging of anaphylaxis

description: Excel files contain raw acquisition data exported from the computer software connected to the imaging cage, which measured surface body temperature (°C), horizontal movement (pixel) and vertical movement (pixel) of animals (4 animals at a time); time frame used for publication
DOI: 10.6084/m9.figshare.2810050.v1
title: Identification of potential Gly/NMDA receptor antagonists by cheminformatics approach: a combination of pharmacophore modelling, virtual screening and molecular docking studies

description: The Gly/NMDA receptor has become known as potential target for the management of neurodegenerative diseases. Discovery of Gly/NMDA antagonists has thus attracted much attention in recent years. In the present research, a cheminformatics approach has been used to determine structural requirements for Gly/NMDA antagonism and to identify potential antagonists. Here, 37 quinoxaline derivatives were selected to develop a significant pharmacophore model with good certainty. The selected model was validated by leave-one-out cross-validation, an external test set, decoy set and <i>Y</i>-randomization test. Applicability domain was verified by the standardization approach. The validated 3D-QSAR model was used to screen virtual hits from the ZINC database by pharmacophore mapping. Molecular docking was used for assessment of receptor–ligand binding modes and binding affinities. The GlideScore and molecular interactions with critical amino acids were considered as crucial features to identify final hits. Furthermore, hits were analysed for <i>in silico</i> pharmacokinetic parameters and Lipinski’s rule of five, demonstrating their potential as drug-like candidates. The PubChem and SciFinder search tools were used to authenticate the novelty of leads retrieved. Finally, five different leads have been suggested as putative novel candidates for the exploration of potent Gly/NMDA receptor antagonists.
DOI: 10.6084/m9.figshare.2803777
title: Action Recognition Dataset: Wave-Point-RightHand

description: This archive contains human movements representing <b>waving</b> and <b>pointing</b> actions performed with the <b>right hand</b>
DOI: 10.6084/m9.figshare.2807758.v1
title: Petrogenesis of early Silurian intrusions in the Sanchakou area of Eastern Tianshan, Northwest China, and tectonic implications: geochronological, geochemical, and Hf isotopic evidence

description: Palaeozoic intrusions in Eastern Tianshan are important for understanding the evolution of the Central Asian Orogenic Belt (CAOB). The Sanchakou intrusions situated in Eastern Tianshan (southern CAOB), are mainly quartz diorite and granodiorite. A comprehensive study of zircon U–Pb ages, zircon trace elements, whole-rock geochemistry, and Lu–Hf isotopes were carried out for the Sanchakou intrusive rocks. LA-ICP-MS zircon U–Pb dating yielded crystallization ages of 439.7 ± 2.5 Ma (MSWD = 0.63, <i>n</i> = 21) for the quartz diorite, and 430.9 ± 2.5 Ma (MSWD = 0.21, <i>n</i> = 21) and 425.5 ± 2.7 Ma (MSWD = 0.04; <i>n</i> = 20) for the granodiorites. These data, in combination with other Silurian ages reported for the intrusive suites from Eastern Tianshan, indicate an early Palaeozoic magmatic event in the orogen. <i>In situ</i> zircon Hf isotope data for the Sanchakou quartz diorite shows ε<sub>Hf</sub>(<i>t</i>) values of +11.2 to +19.6, and the two granodioritic samples exhibit similar ε<sub>Hf</sub>(<i>t</i>) values from +13.0 to +19.5. The Sanchakou plutons show metaluminous to weakly peraluminous, arc-type geochemical and low-K tholeiite affinities, and display trace element patterns characterized by enrichment in K, Ba, Sr, and Sm, and depletion in Nb, Ta, Pb, and Ti. The geochemical and isotopic signatures indicate that the Sanchakou dioritic and granodioritic magmas were sourced from a subducted oceanic slab, and subsequently underwent some interaction with peridotite in the mantle wedge. Combined with the regional geological history, we suggest the Sanchakou intrusions formed due to the northward subduction of the Palaeo-Tianshan Ocean beneath the Dananhu–Tousuquan arc during early Silurian time.
DOI: 10.6084/m9.figshare.2885308.v45
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2803093
title: Per capita burden of non-communicable diseases: a risk factor population survey

description: The data was based on a population-based, nationally representative non-communicable disease (NCD) baseline survey conducted in the year 2014. The study aimed at assessing the disease burden using key risk factors based on population data drawn from 3987 participants across Uganda. The five key risk factors considered in the study included; high frequency of tobacco smoking, less than five servings of fruit and vegetables per day, low physical activity levels, high body mass index and raised blood pressure with associated risk factors.
DOI: 10.6084/m9.figshare.2803777.v1
title: Action Recognition Dataset: Wave-Point-RightHand

description: This archive contains human movements representing <b>waving</b> and <b>pointing</b> actions performed with the <b>right hand</b>
DOI: 10.6084/m9.figshare.2951263.v55
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2804578.v2
title: Imaging of anaphylaxis

description: Excel files contain raw acquisition data exported from the computer software connected to the imaging cage, which measured surface body temperature (°C), horizontal movement (pixel) and vertical movement (pixel) of animals (4 animals at a time); time frame used for publication
DOI: 10.6084/m9.figshare.2885308.v46
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2803093.v1
title: NCDManDta.xlsx

description: The data was based on a population-based, nationally representative non-communicable disease (NCD) baseline survey conducted in the year 2014. The study aimed at assessing the disease burden using key risk factors based on population data drawn from 3987 participants across Uganda. The five key risk factors considered in the study included; high frequency of tobacco smoking, less than five servings of fruit and vegetables per day, low physical activity levels, high body mass index and raised blood pressure with associated risk factors.
DOI: 10.6084/m9.figshare.2803093.v3
title: Per capita burden of non-communicable diseases: a risk factor population survey

description: The data was based on a population-based, nationally representative non-communicable disease (NCD) baseline survey conducted in the year 2014. The study aimed at assessing the disease burden using key risk factors based on population data drawn from 3987 participants across Uganda. The five key risk factors considered in the study included; high frequency of tobacco smoking, less than five servings of fruit and vegetables per day, low physical activity levels, high body mass index and raised blood pressure with associated risk factors.
DOI: 10.6084/m9.figshare.2804578.v1
title: OVA-model

description: raw acquistion data
DOI: 10.6084/m9.figshare.2885308.v47
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v56
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2803093.v2
title: Per capita burden of non-communicable diseases: a risk factorpopulation survey

description: The data was based on a population-based, nationally representative non-communicable disease (NCD) baseline survey conducted in the year 2014. The study aimed at assessing the disease burden using key risk factors based on population data drawn from 3987 participants across Uganda. The five key risk factors considered in the study included; high frequency of tobacco smoking, less than five servings of fruit and vegetables per day, low physical activity levels, high body mass index and raised blood pressure with associated risk factors.
DOI: 10.6084/m9.figshare.2885308.v48
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v57
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2801374
title: Action Recognition Dataset: Wave-Point-LeftHand

description: This archive contains human movements representing <b>waving</b> and <b>pointing</b> actions performed with the <b>left hand</b>
DOI: 10.6084/m9.figshare.2885308.v49
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2801374.v1
title: Action Recognition Dataset: Wave-Point-LeftHand

description: This archive contains human movements representing <b>waving</b> and <b>pointing</b> actions performed with the <b>left hand</b>
DOI: 10.6084/m9.figshare.2951263.v58
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v50
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v59
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v51
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v60
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v52
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2796916
title: The effect of shear flow on nanoparticle agglomeration and deposition in <i>in vitro</i> dynamic flow models

description: Traditional <i>in vitro</i> toxicity experiments typically involve exposure of a mono- or co-culture of cells to nanoparticles (NPs) in static conditions with the assumption of 100% deposition (i.e. dose) of well-dispersed particles. However, cellular dose can be affected by agglomeration and the unique transport kinetics of NPs in biological media. We hypothesize that shear flow can address these issues and achieve more predictable dosage. Here, we compare the behavior of gold NPs with diameters of 5, 10 and 30 nm in static and dynamic <i>in vitro</i> models. We also utilize transport modeling to approximate the shear rate experienced by the cells in dynamic conditions to evaluate physiological relevance. The transport kinetics show that NP behavior is governed by both gravity and diffusion forces in static conditions and only diffusion in dynamic conditions. Our results reveal that dynamic systems are capable of producing a more predictable dose compared to static systems, which has strong implications for improving repeatability in nanotoxicity assessments.
DOI: 10.6084/m9.figshare.2796916.v1
title: The effect of shear flow on nanoparticle agglomeration and deposition in <i>in vitro</i> dynamic flow models

description: Traditional <i>in vitro</i> toxicity experiments typically involve exposure of a mono- or co-culture of cells to nanoparticles (NPs) in static conditions with the assumption of 100% deposition (i.e. dose) of well-dispersed particles. However, cellular dose can be affected by agglomeration and the unique transport kinetics of NPs in biological media. We hypothesize that shear flow can address these issues and achieve more predictable dosage. Here, we compare the behavior of gold NPs with diameters of 5, 10 and 30 nm in static and dynamic <i>in vitro</i> models. We also utilize transport modeling to approximate the shear rate experienced by the cells in dynamic conditions to evaluate physiological relevance. The transport kinetics show that NP behavior is governed by both gravity and diffusion forces in static conditions and only diffusion in dynamic conditions. Our results reveal that dynamic systems are capable of producing a more predictable dose compared to static systems, which has strong implications for improving repeatability in nanotoxicity assessments.
DOI: 10.6084/m9.figshare.2951263.v61
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v53
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v62
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v54
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v63
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v55
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v64
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2951263.v65
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v56
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v66
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2951263.v67
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v57
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v68
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v58
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2885308.v59
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2885308.v60
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v69
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v61
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.
DOI: 10.6084/m9.figshare.2951263.v70
title: UNH-RVAT 3-D Spalart--Allmaras RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions with the Spalart--Allmaras RANS model in OpenFOAM 2.3.x (590d57f32fed). See link below for case files (note: use the `SpalartAllmaras` branch), which include a script for downloading and extracting, as well as scripts for post-processing.
DOI: 10.6084/m9.figshare.2885308.v62
title: UNH-RVAT 3-D SST RANS simulation results

description: Results from simulating the UNH-RVAT cross-flow turbine in three dimensions using the k-omega SST RANS model in OpenFOAM 2.3.x. See the link below for case files and download instructions.