cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.12189336.v2
title: Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease

description: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has resulted in the current COVID-19 pandemic. Worldwide this disease has infected over 2.5 million individuals with a mortality rate ranging from 5 to 10%. There are several efforts going on in the drug discovery to control the SARS-CoV-2 viral infection. The main protease (M<sup>Pro</sup>) plays a critical role in viral replication and maturation, thus can serve as the primary drug target. To understand the structural evolution of M<sup>Pro</sup>, we have performed phylogenetic and Sequence Similarity Network analysis, that depicted divergence of Coronaviridae M<sup>Pro</sup> in five clusters specific to viral hosts. This clustering was corroborated with the comparison of M<sup>Pro</sup> structures. Furthermore, it has been observed that backbone and binding site conformations are conserved despite variation in some of the residues. These attributes can be exploited to repurpose available viral protease inhibitors against SARS-CoV-2 M<sup>Pro</sup>. In agreement with this, we performed screening of ∼7100 molecules including active ingredients present in the Ayurvedic anti-tussive medicines, anti-viral phytochemicals and synthetic anti-virals against SARS-CoV-2 M<sup>Pro</sup> as the primary target. We identified several natural molecules like δ-viniferin, myricitrin, taiwanhomoflavone A, lactucopicrin 15-oxalate, nympholide A, afzelin, biorobin, hesperidin and phyllaemblicin B that strongly binds to SARS-CoV-2 M<sup>Pro</sup>. Intrestingly, these molecules also showed strong binding with other potential targets of SARS-CoV-2 infection like viral receptor human angiotensin-converting enzyme 2 (hACE-2) and RNA dependent RNA polymerase (RdRp). We anticipate that our approach for identification of multi-target-directed ligand will provide new avenues for drug discovery against SARS-CoV-2 infection. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.12199023.v2
title: SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an <i>in silico</i> perspective

description: New treatment against SARS-CoV-2 now is a must. Nowadays, the world encounters a huge health crisis by the COVID-19 viral infection. Nucleotide inhibitors gave a lot of promising results in terms of its efficacy against different viral infections. In this work, molecular modeling, docking, and dynamics simulations are used to build a model for the viral protein RNA-dependent RNA polymerase (RdRp) and test its binding affinity to some clinically approved drugs and drug candidates. Molecular dynamics is used to equilibrate the system upon binding calculations to ensure the successful reproduction of previous results, to include the dynamics of the RdRp, and to understand how it affects the binding. The results show the effectiveness of Sofosbuvir, Ribavirin, Galidesivir, Remdesivir, Favipiravir, Cefuroxime, Tenofovir, and Hydroxychloroquine, in binding to SARS-CoV-2 RdRp. Additionally, Setrobuvir, YAK, and IDX-184, show better results, while four novel IDX-184 derivatives show promising results in attaching to the SARS-CoV-2 RdRp. There is an urgent need to specify drugs that can selectively bind and subsequently inhibit SARS-CoV-2 proteins. The availability of a punch of FDA-approved anti-viral drugs can help us in this mission, aiming to reduce the danger of COVID-19. The compounds 2 and 3 may tightly bind to the SARS-CoV-2 RdRp and so may be successful in the treatment of COVID-19. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.12189336
title: Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease

description: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has resulted in the current COVID-19 pandemic. Worldwide this disease has infected over 2.5 million individuals with a mortality rate ranging from 5 to 10%. There are several efforts going on in the drug discovery to control the SARS-CoV-2 viral infection. The main protease (M<sup>Pro</sup>) plays a critical role in viral replication and maturation, thus can serve as the primary drug target. To understand the structural evolution of M<sup>Pro</sup>, we have performed phylogenetic and Sequence Similarity Network analysis, that depicted divergence of Coronaviridae M<sup>Pro</sup> in five clusters specific to viral hosts. This clustering was corroborated with the comparison of M<sup>Pro</sup> structures. Furthermore, it has been observed that backbone and binding site conformations are conserved despite variation in some of the residues. These attributes can be exploited to repurpose available viral protease inhibitors against SARS-CoV-2 M<sup>Pro</sup>. In agreement with this, we performed screening of ∼7100 molecules including active ingredients present in the Ayurvedic anti-tussive medicines, anti-viral phytochemicals and synthetic anti-virals against SARS-CoV-2 M<sup>Pro</sup> as the primary target. We identified several natural molecules like δ-viniferin, myricitrin, taiwanhomoflavone A, lactucopicrin 15-oxalate, nympholide A, afzelin, biorobin, hesperidin and phyllaemblicin B that strongly binds to SARS-CoV-2 M<sup>Pro</sup>. Intrestingly, these molecules also showed strong binding with other potential targets of SARS-CoV-2 infection like viral receptor human angiotensin-converting enzyme 2 (hACE-2) and RNA dependent RNA polymerase (RdRp). We anticipate that our approach for identification of multi-target-directed ligand will provide new avenues for drug discovery against SARS-CoV-2 infection. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.12199023
title: SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an <i>in silico</i> perspective

description: New treatment against SARS-CoV-2 now is a must. Nowadays, the world encounters a huge health crisis by the COVID-19 viral infection. Nucleotide inhibitors gave a lot of promising results in terms of its efficacy against different viral infections. In this work, molecular modeling, docking, and dynamics simulations are used to build a model for the viral protein RNA-dependent RNA polymerase (RdRp) and test its binding affinity to some clinically approved drugs and drug candidates. Molecular dynamics is used to equilibrate the system upon binding calculations to ensure the successful reproduction of previous results, to include the dynamics of the RdRp, and to understand how it affects the binding. The results show the effectiveness of Sofosbuvir, Ribavirin, Galidesivir, Remdesivir, Favipiravir, Cefuroxime, Tenofovir, and Hydroxychloroquine, in binding to SARS-CoV-2 RdRp. Additionally, Setrobuvir, YAK, and IDX-184, show better results, while four novel IDX-184 derivatives show promising results in attaching to the SARS-CoV-2 RdRp. There is an urgent need to specify drugs that can selectively bind and subsequently inhibit SARS-CoV-2 proteins. The availability of a punch of FDA-approved anti-viral drugs can help us in this mission, aiming to reduce the danger of COVID-19. The compounds 2 and 3 may tightly bind to the SARS-CoV-2 RdRp and so may be successful in the treatment of COVID-19. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.14465178
title: Metadata record for: DLBCL-Morph, deep learning-computed morphological data for diffuse large B-cell lymphoma histology sections

description: This dataset contains key characteristics about the data described in the Data Descriptor DLBCL-Morph, deep learning-computed morphological data for diffuse large B-cell lymphoma histology sections. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format <br><br>
DOI: 10.15129/8ef280c8-3e3c-4287-82f9-4aec45f79644
title: Data for: "Comprehensive Performance Analysis of a VCSEL-based Photonic Reservoir Computer"

description: Dataset is created from results present int the paper "Comprehensive Performance Analysis of a VCSEL-based Photonic Reservoir Computer". This work provides a comprehensive analysis of a telecom-wavelength GHz-rate VCSEL reservoir computing system, revealing the impact of key system parameters on its performance across different processing tasks. Please note, uncompressed this dataset is approximately 1.9TB in size and is currently held off line but is available on request via the contact email provided on this record.
DOI: 10.6084/m9.figshare.14494161
title: Metadata record for: Dengue emergence in the temperate Argentinian province of Santa Fe, 2009-2020

description: This dataset contains key characteristics about the data described in the Data Descriptor Dengue emergence in the temperate Argentinian province of Santa Fe, 2009-2020. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format <br>
DOI: 10.6084/m9.figshare.14494161.v1
title: Metadata record for: Dengue emergence in the temperate Argentinian province of Santa Fe, 2009-2020

description: This dataset contains key characteristics about the data described in the Data Descriptor Dengue emergence in the temperate Argentinian province of Santa Fe, 2009-2020. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format <br>
DOI: 10.5281/zenodo.4672146
title: R codes for The Renin Cell Baroreceptor, a Nuclear Mechanotransducer Central for Homeostasis

description: Files used in the paper, "The Renin Cell Baroreceptor, a Nuclear Mechanotransducer Central for Homeostasis."
DOI: 10.5281/zenodo.4672145
title: R codes for The Renin Cell Baroreceptor, a Nuclear Mechanotransducer Central for Homeostasis

description: Files used in the paper, "The Renin Cell Baroreceptor, a Nuclear Mechanotransducer Central for Homeostasis."
DOI: 10.5281/zenodo.4765063
title: Single-Writer Strikethrough Dataset

description: This dataset contains registered pairs of clean and struck-through handwritten words which can be used for the task of (unpaired) strikethrough removal. The text, a passage from Bram Stoker's Dracula, was written by a single writer, using a blue ballpoint pen on regular white paper. The 756 word images have been systematically struck through, using one of the following stroke types: single horizontal line, double horizontal lines, diagonal, cross, wave, zigzag, scratch. The dataset has been split into three subsets, train, validation and test, each balanced with regard to the number of samples per stroke type. Each split contains csv-files that indicate the stroke type that has been applied to a particular image.
DOI: 10.5281/zenodo.4765062
title: Single-Writer Strikethrough Dataset

description: This dataset contains registered pairs of clean and struck-through handwritten words which can be used for the task of (unpaired) strikethrough removal. The text, a passage from Bram Stoker's Dracula, was written by a single writer, using a blue ballpoint pen on regular white paper. The 756 word images have been systematically struck through, using one of the following stroke types: single horizontal line, double horizontal lines, diagonal, cross, wave, zigzag, scratch. The dataset has been split into three subsets, train, validation and test, each balanced with regard to the number of samples per stroke type. Each split contains csv-files that indicate the stroke type that has been applied to a particular image.
DOI: 10.5281/zenodo.4767297
title: yeastDrop-Seq_ProcessedData

description: Source data used as inputs to generate the figure panels, with each Excel tab containing the data shown in specific figure panel(s)
DOI: 10.5281/zenodo.4767307
title: WRF-Chem output- NO2 and O3 concentrations for the base case and each emission scenario

description: We conducted WRF-Chem simulations for March 2016 covering the Catalonia domain with a spin-up. Six air quality simulations are performed under each emission scenario (75%, 50%, 25%, 15%, 10%, and 5% reduction on traffic emissions) and compared with the base case scenario simulation (no reduction in traffic emissions) for the period of March 2016 to study the impact of the lockdown measures on air quality and how teleworking can improve the air pollution over the AMB.
DOI: 10.6084/m9.figshare.14604675.v1
title: dataset.sav

description: face matching experiment
DOI: 10.6084/m9.figshare.14604675
title: dataset.sav

description: face matching experiment
DOI: 10.6084/m9.figshare.14034755.v1
title: Eco_Apps_Nugent et al. 2021_Raw Data

description: Grazer type dataset: contains Plains-wanderer, bird, and vegetation data from sheep or cattle grazed sites, 2018-2020.
DOI: 10.6084/m9.figshare.14034755
title: Grazer_Raw Data_old

description: Grazer type dataset: contains Plains-wanderer, bird, and vegetation data from sheep or cattle grazed sites, 2018-2020.
DOI: 10.6084/m9.figshare.14034755.v3
title: Grazer_Raw Data_old

description: Grazer type dataset: contains Plains-wanderer, bird, and vegetation data from sheep or cattle grazed sites, 2018-2020.
DOI: 10.6084/m9.figshare.14034755.v2
title: Eco_Apps_Nugent et al. 2021_Raw Data_old

description: Grazer type dataset: contains Plains-wanderer, bird, and vegetation data from sheep or cattle grazed sites, 2018-2020.
DOI: 10.5281/zenodo.4767332
title: Argania spinosa SPAdes preassembly

description: .
DOI: 10.5281/zenodo.4767331
title: Argania spinosa SPAdes preassembly

description: .
DOI: 10.25646/8494
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: 10.5281/zenodo.4694562
title: Dataset for paper "Outer membrane and phospholipid composition of the target membrane affect the antimicrobial potential of first- and second-generation lipophosphonoxins"

description: Raw data of electrical current recording of planar lipid bilayer treated with Lipophosphonoxins (LPPO). Two different LPPO molecules (DR5026 or DR6180) at 5, 2.5 or 1.25 µg/ml concentrations were tested. The data (about 70 hours) are organized into separated folders according to LPPO (DR5026 or DR6180) and its concentration (5.00, 2.50 or 1.25 µg/ml). The files in these subfolders are raw electrical recordings (electrical current in pA, TXT format) from the planar lipid bilayer. Sampling rate was 1 kHz; individual lines are separated by 1 ms. All presented data were recorded at 50 mV membrane potential.<br> The compressed file "<strong>Raw-current-data-DR5026-DR6180.zip</strong>" (428 MB) contains subfolders: 469MB datafolder_DR5026_1.25<br> 417MB datafolder_DR5026_2.50<br> 476MB datafolder_DR5026_5.00<br> 445MB datafolder_DR6180_1.25<br> 200MB datafolder_DR6180_2.50<br> 163MB datafolder_DR6180_5.00 The compressed file "<strong>Graphical-overview-of-Raw-current-data-DR5026-DR6180.zip</strong>" contains plots (in PNG image format, generated by Gnuplot 5.0) of raw data recordings together with highlighted manually selected parts. The table "<strong>Data-selection-table-DR5026-DR6180.csv</strong>" (CSV format) contains manually selected parts of the recording using QuB software. Please refer to QuB software manual for detailed description of the presented parameters. The selected data in this table were analyzed and presented in the publication (Látrová et al. 2021). Description of the experiment: A Teflon chamber was divided into two compartments connected by a circular aperture of approx. 0.5 mm in diameter. Planar lipid bilayers (black lipid membranes) were formed by painting a solution of 3% (w/v) 1,2-diphytanoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (Avanti Polar Lipids) in n-decane-butanol (9:1, v/v) across the hole. Both compartments contained 1 ml of 1M KCl, 10mM Tris, pH 7.4. The temperature was kept at 25 °C. LPPOs were added to the <em>cis</em> side of the membrane at a concentration of 5, 2.5 or 1.25 µg/ml. The membrane current was measured with Ag/AgCl electrodes with a constant applied voltage of 50 mV. The current signal was amplified with an LCA-200-100GV amplifier (Femto) and digitized with a KPCI-3108 or KPCI-3102 card (Keithley). The signal was processed with QuB software (Nicolai, C. & Sachs, F. Solving ion channel kinetics with the QuB software. <em>Biophys. Rev. Lett.</em> 8, 191–211 (2013)).
description: {"references": ["L\u00e1trov\u00e1, K., Havlov\u00e1, N., Ve\u010de\u0159ov\u00e1, R. et al. Outer membrane and phospholipid composition of the target membrane affect the antimicrobial potential of first- and second-generation lipophosphonoxins. Sci Rep 11, 10446 (2021). https://doi.org/10.1038/s41598-021-89883-0"]}
DOI: 10.5281/zenodo.4694561
title: Dataset for paper "Outer membrane and phospholipid composition of the target membrane affect the antimicrobial potential of first- and second-generation lipophosphonoxins"

description: Raw data of electrical current recording of planar lipid bilayer treated with Lipophosphonoxins (LPPO). Two different LPPO molecules (DR5026 or DR6180) at 5, 2.5 or 1.25 µg/ml concentrations were tested. The data (about 70 hours) are organized into separated folders according to LPPO (DR5026 or DR6180) and its concentration (5.00, 2.50 or 1.25 µg/ml). The files in these subfolders are raw electrical recordings (electrical current in pA, TXT format) from the planar lipid bilayer. Sampling rate was 1 kHz; individual lines are separated by 1 ms. All presented data were recorded at 50 mV membrane potential.<br> The compressed file "<strong>Raw-current-data-DR5026-DR6180.zip</strong>" (428 MB) contains subfolders: 469MB datafolder_DR5026_1.25<br> 417MB datafolder_DR5026_2.50<br> 476MB datafolder_DR5026_5.00<br> 445MB datafolder_DR6180_1.25<br> 200MB datafolder_DR6180_2.50<br> 163MB datafolder_DR6180_5.00 The compressed file "<strong>Graphical-overview-of-Raw-current-data-DR5026-DR6180.zip</strong>" contains plots (in PNG image format, generated by Gnuplot 5.0) of raw data recordings together with highlighted manually selected parts. The table "<strong>Data-selection-table-DR5026-DR6180.csv</strong>" (CSV format) contains manually selected parts of the recording using QuB software. Please refer to QuB software manual for detailed description of the presented parameters. The selected data in this table were analyzed and presented in the publication (Látrová et al. 2021). Description of the experiment: A Teflon chamber was divided into two compartments connected by a circular aperture of approx. 0.5 mm in diameter. Planar lipid bilayers (black lipid membranes) were formed by painting a solution of 3% (w/v) 1,2-diphytanoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (Avanti Polar Lipids) in n-decane-butanol (9:1, v/v) across the hole. Both compartments contained 1 ml of 1M KCl, 10mM Tris, pH 7.4. The temperature was kept at 25 °C. LPPOs were added to the <em>cis</em> side of the membrane at a concentration of 5, 2.5 or 1.25 µg/ml. The membrane current was measured with Ag/AgCl electrodes with a constant applied voltage of 50 mV. The current signal was amplified with an LCA-200-100GV amplifier (Femto) and digitized with a KPCI-3108 or KPCI-3102 card (Keithley). The signal was processed with QuB software (Nicolai, C. & Sachs, F. Solving ion channel kinetics with the QuB software. <em>Biophys. Rev. Lett.</em> 8, 191–211 (2013)).
description: {"references": ["L\u00e1trov\u00e1, K., Havlov\u00e1, N., Ve\u010de\u0159ov\u00e1, R. et al. Outer membrane and phospholipid composition of the target membrane affect the antimicrobial potential of first- and second-generation lipophosphonoxins. Sci Rep 11, 10446 (2021). https://doi.org/10.1038/s41598-021-89883-0"]}
DOI: 10.6084/m9.figshare.14597865.v1
title: Contamination Fileset 2.1 (40-fold Coverage) 210511

description: These data are the 40-fold versions of data provided and analyzed in https://doi.org/10.1186/s13059-019-1914-x.
DOI: 10.6084/m9.figshare.14597865
title: Contamination Fileset 2.1 (40-fold Coverage) 210511

description: These data are the 40-fold versions of data provided and analyzed in https://doi.org/10.1186/s13059-019-1914-x.
DOI: 10.48370/ofd/hegbd2
title: Golovinomyces macrocarpus (Speer) U. Braun, 446

description: Fungarium Mikromycetes
DOI: 10.21227/q1cd-9n64
title: The Corp Dataset

description: We delicately designed, collected and labelled a realistic audio dataset containing recordings of patients with respiratory diseases, named the Corp Dataset. 168 hours of recordings with 9969 coughs from 42 different patients are included. The dataset is published online on the MARI Lab website (https://mari.tongji.edu.cn/info/1012/1030.htm).
DOI: 10.34740/kaggle/dsv/2240325
title: Nepal ICU and Ventilators Occupancy for COVID
DOI: 10.15129/bdbefbf3-4c8f-44aa-8c60-aaea14aa4fff
title: A 2016 UK SAM for EV rollout

description: This is a 2016 UK Social Accounting Matrix (SAM) for use in projects aiming to explore the rollout of electric vehicles (EVs) in the UK economy, including a specialised UK sector manufacturing them. In the current version the new EV manufacturing sector is assumed to be identical, in terms of its supply chain and production technology, to the existing UK sector manufacturing cars and other vehicles. In fact, it has been created by disaggregating the 'Manufacture of Motor Vehicles' sector. This SAM incorporates the latest input-output tables published by the Office for National Statistics.
DOI: 10.6084/m9.figshare.14397627
title: Understanding youths’ needs for digital societal participation: towards an inclusive Virtual Council

description: It is important for the sustainability of society that everyone can participate in societal discussions. Although a plethora of services exists for digital participation, they have not proven to entice a broad range of youths to contribute. The aim of this research is to investigate how digital tools can offer inclusive ways for youth to take part in societal processes. We present a study of young people’s needs for a digital service enabling societal participation. Altogether 74 young people aged 16–27 with varying backgrounds participated in six workshops. Scenarios were used as stimulus materials for eliciting participants’ feedback on digital participation. The findings bring up youth’s needs for such service. Needs such as having a safe environment for discussions and making the effect of participation visible were found. Finally, the findings and resulting Virtual Council prototype are presented and discussed, and their significance in advancing inclusive digital societal participation are elaborated.