cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.15172536
title: Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations

description: SARS-CoV-2 PLpro was investigated as a therapeutic target for potent antiviral drugs due to its essential role in not only viral replication but also in regulating the inborn immune response. Several computational approaches, including homology modelling, molecular docking, and molecular dynamics (MD) studies, were employed to search for promising drugs in treating SARS-CoV-2. Eighty-one compounds, sub-structurally similar to the antiviral drug, were used as potential inhibitors of PLpro. From our results, three complexes containing the ligands with Pubchem IDs: 153012995, 12149203, and 123608715 showed lower binding energies than the control (Ritonavir), indicating that they may become promising inhibitors for PLpro. MD was performed in a water solvent to validate the stability of the three complexes. All complexes achieved stable structure during the simulation as no significant fluctuations were observed in the validation parameters. Moreover, the binding energy for each complex was estimated using the MM-GBSA method. Complex 1 was the most stable structure based on the lowest binding energy score and its structure remained in a similar cavity with the docket snapshot. Based on our studies, three ligands were assumed to be potential inhibitors. The ligand of complex 1 may become the most promising antiviral drug against SARS-CoV-2 targeting PLpro.
DOI: 10.6084/m9.figshare.16586409.v1
title: QSAR analysis of sodium glucose co–transporter 2 (SGLT2) inhibitors for anti-hyperglycaemic lead development

description: QSAR (Quantitative Structure Activity Relationship) modelling was performed on a dataset of 90 sodium-dependent glucose cotransporter 2 (SGLT2) inhibitors. The quantitative and explicative evaluations revealed some of the subtle and distinguished structural features that are responsible for the inhibitory potency of these compounds against SGLT2, such as less possible number of ring carbons at 8 Å from the lipophilic atoms in the molecule (fringClipo8A) and more possible value for the sum of the partial charges of the lipophilic atoms present within seven bonds from the donor atoms (lipo_don_7Bc). Multivariate GA–MLR (genetic algorithm–multi linear regression) and thorough validation methodology out-turned a statistically robust QSAR model with a very high predictability shown from various statistical parameters. A QSAR model with <i>r</i><sup>2</sup> = 0.83, <i>F</i> = 51.54, <i>Q</i><sup>2</sup><sub>LOO</sub> = 0.79, <i>Q</i><sup>2</sup><sub>LMO</sub> = 0.79, <i>CCC</i><sub>cv</sub> = 0.88, <i>Q</i><sup>2</sup>F<sup>n</sup> = 0.76–0.81, <i>r</i><sup>2</sup><sub>ext</sub> = 0.77, <i>CCC</i><sub>ext</sub> = 0.85, and with RMSE<sub>tr</sub> cv was proposed. This QSAR model will assist synthetic chemists in the development of the SGLT2 inhibitors as the antidiabetic leads.
DOI: 10.6084/m9.figshare.16586409
title: QSAR analysis of sodium glucose co–transporter 2 (SGLT2) inhibitors for anti-hyperglycaemic lead development

description: QSAR (Quantitative Structure Activity Relationship) modelling was performed on a dataset of 90 sodium-dependent glucose cotransporter 2 (SGLT2) inhibitors. The quantitative and explicative evaluations revealed some of the subtle and distinguished structural features that are responsible for the inhibitory potency of these compounds against SGLT2, such as less possible number of ring carbons at 8 Å from the lipophilic atoms in the molecule (fringClipo8A) and more possible value for the sum of the partial charges of the lipophilic atoms present within seven bonds from the donor atoms (lipo_don_7Bc). Multivariate GA–MLR (genetic algorithm–multi linear regression) and thorough validation methodology out-turned a statistically robust QSAR model with a very high predictability shown from various statistical parameters. A QSAR model with <i>r</i><sup>2</sup> = 0.83, <i>F</i> = 51.54, <i>Q</i><sup>2</sup><sub>LOO</sub> = 0.79, <i>Q</i><sup>2</sup><sub>LMO</sub> = 0.79, <i>CCC</i><sub>cv</sub> = 0.88, <i>Q</i><sup>2</sup>F<sup>n</sup> = 0.76–0.81, <i>r</i><sup>2</sup><sub>ext</sub> = 0.77, <i>CCC</i><sub>ext</sub> = 0.85, and with RMSE<sub>tr</sub> cv was proposed. This QSAR model will assist synthetic chemists in the development of the SGLT2 inhibitors as the antidiabetic leads.
DOI: 10.5281/zenodo.5494522
title: SURVEY ON INFORMED CONSENT (IC) MANAGEMENT DURING THE PANDEMIC

description: Data obtained through a survey with representatives of different Spanish biobanks about the adaptations done by some of the biobanks of the Spanish Biobank Network to manage the Informed Consent process during the COVID-19 pandemic
DOI: 10.5281/zenodo.5105751
title: SURVEY ON INFORMED CONSENT (IC) MANAGEMENT DURING THE PANDEMIC

description: Data obtained through a survey with representatives of different Spanish biobanks about the adaptations done by some of the biobanks of the Spanish Biobank Network to manage the Informed Consent process during the COVID-19 pandemic
DOI: 10.6084/m9.figshare.16586402
title: Data-base-sex-roles.sav

description: Dataset of a research on ambivalent sexism and romantic myths among Spanish youths.
DOI: 10.6084/m9.figshare.16586402.v1
title: Data-base-sex-roles.sav

description: Dataset of a research on ambivalent sexism and romantic myths among Spanish youths.
DOI: 10.5281/zenodo.5494515
title: Marambio DMPS clean data

description: DMPS data inverted with Matlab
DOI: 10.5281/zenodo.4428869
title: Anticipatory Drainage Base Management for Groundwater Level Optimization [Data Set]

description: This dataset is related to https://doi.org/10.1029/2021WR029623. The dataset includes both source code (in R) and data underlying the related publication, which is used to make analytical and numerical approximations of the groundwater level midway between the drains in a tile-drained field under controlled drainage. Both steady and transient simulations can be made, and active management of the drainage base is possible. When using the data, cite it as follows: van de Craats, D., van der Zee, S.E.A.T.M., & Leijnse, A. (2021). Anticipatory drainage base management for groundwater level optimization [Data Set]. Zenodo. https://doi.org/10.5281/zenodo.4428869<br> Please also cite the related publication if this data or source code is used.
DOI: 10.5281/zenodo.4428868
title: Anticipatory Drainage Base Management for Groundwater Level Optimization [Data Set]

description: This dataset is related to https://doi.org/10.1029/2021WR029623. The dataset includes both source code (in R) and data underlying the related publication, which is used to make analytical and numerical approximations of the groundwater level midway between the drains in a tile-drained field under controlled drainage. Both steady and transient simulations can be made, and active management of the drainage base is possible. When using the data, cite it as follows: van de Craats, D., van der Zee, S.E.A.T.M., & Leijnse, A. (2021). Anticipatory drainage base management for groundwater level optimization [Data Set]. Zenodo. https://doi.org/10.5281/zenodo.4428869<br> Please also cite the related publication if this data or source code is used.
DOI: 10.5281/zenodo.5075397
title: Material for "The INNpinJeR: A new wall-free reactor for studying fast gas-phase reactions"

description: This database includes all material for "The INNpinJeR: A new wall-free reactor for studying fast gas-phase reactions": - OpenFOAM Simulation input and result files for the INNpinJeR and python script that uses the OpenFOAM results - experimental data for tetramethyl ethylene ozonolysis - experimental data for cyclohexene ozonolysis + NO ramp - plotting scripts, running on julia v1.0 for visualizing the experimental data - a README for installation requirements to run the scripts
DOI: 10.5281/zenodo.5494490
title: Cleaned data from Supplementary Table S1 from "Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method"

description: This data is derived from https://doi.org/10.5281/zenodo.5277805. As of 2021-09-08, https://doi.org/10.5281/zenodo.5277805 contained an Excel file with md5:8907e7444f49d02d58fdef9fb2a1089a and filename "TableS1.xlsx"; the file was licensed under Creative Commons Attribution 4.0 International. In "TableS1.xlsx" there were, among others, worksheets with the names "Table S1. TECRDB Keqs" and "Table S2. TECRDB ΔrH data". Worksheet "Table S1. TECRDB Keqs" was exported as a csv with filename "TableS1_Keq.csv". A column "id" was added with a persistent identifier created in w3id.org. Worksheet "Table S2. TECRDB ΔrH data"" was exported as a csv with filename "TableS1_deltaH.csv". A column "id" was added with a persistent identifier created in w3id.org. No other corrections were made.
DOI: 10.5281/zenodo.5494489
title: Cleaned data from Supplementary Table S1 from "Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method"

description: This data is derived from https://doi.org/10.5281/zenodo.5277805. As of 2021-09-08, https://doi.org/10.5281/zenodo.5277805 contained an Excel file with md5:8907e7444f49d02d58fdef9fb2a1089a and filename "TableS1.xlsx"; the file was licensed under Creative Commons Attribution 4.0 International. In "TableS1.xlsx" there were, among others, worksheets with the names "Table S1. TECRDB Keqs" and "Table S2. TECRDB ΔrH data". Worksheet "Table S1. TECRDB Keqs" was exported as a csv with filename "TableS1_Keq.csv". A column "id" was added with a persistent identifier created in w3id.org. Worksheet "Table S2. TECRDB ΔrH data"" was exported as a csv with filename "TableS1_deltaH.csv". A column "id" was added with a persistent identifier created in w3id.org. No other corrections were made.
DOI: 10.6084/m9.figshare.16586414
title: Noble-Metal-Free NixSy-C3N5 Hybrid Nanosheet with Highly Efficient Photocatalytic Performance

description: catalysts-1371642 -Research Data
DOI: 10.6084/m9.figshare.16586414.v1
title: Noble-Metal-Free NixSy-C3N5 Hybrid Nanosheet with Highly Efficient Photocatalytic Performance

description: catalysts-1371642 -Research Data
DOI: 10.6084/m9.figshare.16586411
title: Supplementary.docx

description: Mean values and SD of creatine kinase, C-reactive protein and interleukin 6 after three resistance exercises.
DOI: 10.5281/zenodo.5494531
title: Questionnaire on gender and age-related peculiarities in informed consent to clinical trials – National legislation

description: European experts from the six selected countries (Germany, Spain, Austria, France, Italy, and United Kingdom) included in research done within task 1.3 (Ethical and legal review of gender and age-related issues associated with the acquisition of informed consent) participated in a survey on gender and age-related peculiarities in informed consent to clinical trials within national legislations. Experts were selected for their high-level scientific expertise in the fields relevant to the objectives of task 1.3. A short questionnaire on “Gender and age-related peculiarities in informed consent to clinical trials within national legislations" has been prepared and circulated to contact experts. This questionnaire was meant to identify the legal review process and collect up-to-date data. It was structured in 10 queries, exclusively aimed at obtaining hard law and soft law information pertaining to the topics addressed in task 1.3.
DOI: 10.25646/9009
title: Tagesdaten-CSV aus dem DIVI-Intensivregister

description: Die Tagesdaten-CSV entspricht einem Auszug der Daten des DIVI-Intensivregisters. Die Datei enthält eine Aggregation der aktuellsten Meldungen pro Landkreis. Es werden die aktuell gemeldeten Anzahlen der COVID-19 Intensivfälle sowie die gemeldeten intensivmedizinischen Behandlungskapazitäten angezeigt. Die Tagesdaten-CSV liefert dabei ausschließlich einen Blick auf die Daten gemäß dem Stand des betrachteten Tages. Die Daten sind im situationsbedingten Kontext aufbereitet, damit sind verschiedene Tagesdaten-CSVs u.U. nicht direkt miteinander vergleichbar. Die aktuellsten Meldungen werden im gewählten Betrachtungszeitfenster über alle Meldebereiche und Standorte aufsummiert. Weitere Informationen sind zu finden unter https://www.intensivregister.de/#/faq
DOI: 10.21227/5cbz-2821
title: Dasha River Dataset

description: The Dasha River dataset was collected by a USV sailing along the Dasha River in Shenzhen, China. Visual images in the dataset were extracted from two videos taken from a USV perspective, with a resolution of 1920×1080 pixels. Totally 360 images were obtained after screening, and all labels were manually annotated.
DOI: 10.5281/zenodo.5494544
title: Marambio DMPS clean data

description: DMPS data inverted with Matlab
DOI: 10.5281/zenodo.5494557
title: Questionnaire on gender and age-related peculiarities in informed consent to clinical trials – National legislation

description: European experts from the six selected countries (Germany, Spain, Austria, France, Italy, and United Kingdom) included in research done within task 1.3 (Ethical and legal review of gender and age-related issues associated with the acquisition of informed consent) participated in a survey on gender and age-related peculiarities in informed consent to clinical trials within national legislations. Experts were selected for their high-level scientific expertise in the fields relevant to the objectives of task 1.3. A short questionnaire on “Gender and age-related peculiarities in informed consent to clinical trials within national legislations" has been prepared and circulated to contact experts. This questionnaire was meant to identify the legal review process and collect up-to-date data. It was structured in 10 queries, exclusively aimed at obtaining hard law and soft law information pertaining to the topics addressed in task 1.3.
DOI: 10.5281/zenodo.5101169
title: Questionnaire on gender and age-related peculiarities in informed consent to clinical trials – National legislation

description: European experts from the six selected countries (Germany, Spain, Austria, France, Italy, and United Kingdom) included in research done within task 1.3 (Ethical and legal review of gender and age-related issues associated with the acquisition of informed consent) participated in a survey on gender and age-related peculiarities in informed consent to clinical trials within national legislations. Experts were selected for their high-level scientific expertise in the fields relevant to the objectives of task 1.3. A short questionnaire on “Gender and age-related peculiarities in informed consent to clinical trials within national legislations" has been prepared and circulated to contact experts. This questionnaire was meant to identify the legal review process and collect up-to-date data. It was structured in 10 queries, exclusively aimed at obtaining hard law and soft law information pertaining to the topics addressed in task 1.3.
DOI: 10.5281/zenodo.5494390
title: Selection and characterization of Beauveria bassiana isolates highly thermotolerant and toxic against Aphis gossypii (Hemiptera: Aphididae)

description: these raw data are supporting the results of the paper entiled "<strong>Selection and characterization of <em>Beauveria bassiana </em>isolates highly thermotolerant and toxic against <em>Aphis gossypii</em> (Hemiptera: Aphididae)"</strong>
DOI: 10.5281/zenodo.5494389
title: Selection and characterization of Beauveria bassiana isolates highly thermotolerant and toxic against Aphis gossypii (Hemiptera: Aphididae)

description: these raw data are supporting the results of the paper entiled "<strong>Selection and characterization of <em>Beauveria bassiana </em>isolates highly thermotolerant and toxic against <em>Aphis gossypii</em> (Hemiptera: Aphididae)"</strong>
DOI: 10.6084/m9.figshare.16586366
title: Supplementary Material for: Prenatal Percutaneous Fetoscopic Laser Photocoagulation of Chorioangioma: Report of Two Cases and Review of the Literature

description: <b><i>Introduction:</i></b> In Doppler flow diagnosis of a large placental chorioangioma with vascularization, there may be fetal consequences as cardiac output failure and polyhydramnios. Prenatal percutaneous fetoscopic laser photocoagulation of chorioangioma is a therapeutic option. First, we present 2 cases of chorioangioma treated by fetoscopic laser photocoagulation. Second, we conducted a narrative review to identify all reported cases of chorioangioma treated by fetoscopic laser photocoagulation. <b><i>Case Presentation:</i></b> Case 1 presented a chorioangioma measuring 48 × 36 × 42 mm, and the Doppler flow study showed vascularization with a high flow rate. The fetus showed dilatation of the right cardiac chambers, moderate tricuspid insufficiency, normal Doppler indices, and polyhydramnios. Case 2 presented a chorioangioma measuring 58 × 36 × 31 mm associated with polyhydramnios and elevated peak systolic velocity of the middle cerebral artery at 49 cm/s, that is, 1.65 MoM. The procedure was performed at 22<sup>+2</sup> and 23<sup>+5</sup> WG for both cases. Photocoagulation of the chorioangioma vessels was performed first on the small superficial vessels (capillaries) and then on the feeding vessels (artery first and then vein), until complete cessation of blood flow on ultrasound. Successful devascularization was achieved when flow within the chorioangioma’s feeding vessels was no longer visualized on intraoperative ultrasound examination using Doppler flow. The ultrasound follow-up showed complete cessation of blood flow in the chorioangioma, normalization of fetal signs, and normal fetal growth in both cases. In case 1, a 2,350-g boy was delivered vaginally after spontaneous labor at 33<sup>+6</sup> WG. In case 2, a 2,700-g boy was delivered vaginally after spontaneous labor at 39<sup>+2</sup> WG. Neonatal findings were normal, and the outcome at 1 year was normal for both children. <b><i>Conclusion:</i></b> Prenatal percutaneous fetoscopic laser photocoagulation improves survival in large chorioangioma, despite a risk of fetal death in utero.
DOI: 10.17034/7fdd4ccb-a0d4-413c-aec1-6579c1d07fae
title: Dataset for "A comparison of fast growing broiler chickens with a slower-growing breed type"

description: Restricted raw data for the research article "A comparison of fast growing broiler chickens with a slower-growing breed type reared on Higher Welfare commercial farms" Note the data is restricted
DOI: 10.6084/m9.figshare.16586471
title: Captura de pantalla 2021-03-10 a la(s) 12.39.59.png

description: bbbn
DOI: 10.6084/m9.figshare.16586471.v1
title: Captura de pantalla 2021-03-10 a la(s) 12.39.59.png

description: bbbn
DOI: 10.6084/m9.figshare.13699594
title: Unused

description: Unused<br>
DOI: 10.6084/m9.figshare.13699594.v2
title: Unused

description: Unused<br>
DOI: 10.6084/m9.figshare.13699594.v1
title: Datasets and checkpoints for paper “Jointly modelling single-cell transcriptomics and gene regulatory networks”

description: Dataset and checkpoints for paper “Jointly modelling single-cell transcriptomics and gene regulatory networks”
DOI: 10.6084/m9.figshare.15181173
title: ECOSTRESS LST images

description: ECOSTRESS LST processed images for Jharia study area. Images were acquired by the satellite during 2019 and 2020. Hook, S., Hulley, G. (2019). <i>ECOSTRESS Land Surface Temperature and Emissivity Daily L2 Global 70 m V001</i> [Data set]. NASA EOSDIS Land Processes DAAC. Accessed 2021-08-17 from https://doi.org/10.5067/ECOSTRESS/ECO2LSTE.001The R script will crop the ECOSTRESS dataset to study area and create raster stack of ECO2LSTE, ECO2CLD files.<br>
DOI: 10.6084/m9.figshare.15181173.v1
title: ECOSTRESS LST images

description: ECOSTRESS LST processed images for Jharia study area. Images were acquired by the satellite during 2019 and 2020. Hook, S., Hulley, G. (2019). <i>ECOSTRESS Land Surface Temperature and Emissivity Daily L2 Global 70 m V001</i> [Data set]. NASA EOSDIS Land Processes DAAC. Accessed 2021-08-17 from https://doi.org/10.5067/ECOSTRESS/ECO2LSTE.001<br>
DOI: 10.6084/m9.figshare.15181098
title: Reference Data, Training and Validation

description: Reference data used for classification for 2019 and 2020. Also includes training data generated by ROS and RUS balancing methods.Contains shapefiles, and csv filesPython notebook implements ROS and RUS methods<br>
DOI: 10.5281/zenodo.5494635
title: AnnaMankowski_PhDthesis_ExtendedData_ChapterII

description: Extended Data supporting the results and analyses that are presented in Chapter II of my PhD thesis.
DOI: 10.5281/zenodo.5494634
title: AnnaMankowski_PhDthesis_ExtendedData_ChapterII

description: Extended Data supporting the results and analyses that are presented in Chapter II of my PhD thesis.
DOI: 10.5281/zenodo.5180642
title: Microplastics and nanoplastics barely enhance contaminant mobility in agricultural soils

description: Dataset for OA publication "Microplastics and nanoplastics barely enhance contaminant mobility in agricultural soils" in Communications Earth & Environment
DOI: 10.5281/zenodo.5180641
title: Microplastics and nanoplastics barely enhance contaminant mobility in agricultural soils

description: Dataset for OA publication "Microplastics and nanoplastics barely enhance contaminant mobility in agricultural soils" in Communications Earth & Environment
DOI: 10.5281/zenodo.5494629
title: Datasets of SH's AI4ER MRes Project

description: This dataset contains the data used a generated during the course of SH's AI4ER MRes project. The dataset consists of LiDAR and RGB data over Sepilok Forest Reserve, in Sabah, Malaysia, collected and processed by NERC and NEODAAS, along with 901 manually delineated tree crowns in the area, and tree crown delineations predicted by two models: a Mask R-CNN model developed by SH, and the ITCfast algorithm, developed by Tom Swinfield and optimised by SH. LiDAR data is given for two years, 2014 and 2020, which was used to calculate changes in the carbon stock of the forest. The LiDAR and RGB data are provided as tiffs, while tree crowns are provided as shapefiles.
DOI: 10.6084/m9.figshare.14814913
title: The Role of testosterone treatment in patients with metabolic disorders

description: The specific role of testosterone [T] replacement therapy [TRT] on glycometabolic profile and body composition, particularly in patients with metabolic syndrome [MetS] and/or type 2 diabetes mellitus [T2DM], is still the object of an intense debate. To discuss available evidence on the association between T and metabolic diseases and on the possible effect of T administration on metabolic disorder-associated hypogonadism. Both preclinical and clinical data have been considered. In addition, a meta-analysis of the available placebo and non-placebo-controlled randomized clinical trials [RCTs] investigating the effects of TRT in T2DM or MetS in several outcomes has been also performed. Data derived from preclinical and clinical studies suggest that T administration, by reducing fat mass, can improve body composition and ameliorate some aspects of glucose metabolism. The effects of TRT on sexual function in patients with established metabolic derangements are inconsistent, whereas better results were observed in preclinical conditions or in patients with newly diagnosed T2DM.