cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.14915182
title: Design and Computational Evaluation of Tubulin-Targeting PROTACs for Brain Cancer Therapy

description: Official repository of the data, scripts and structures employed in and produced during the work presented in "Design and Computational Evaluation of Tubulin-Targeting PROTACs for Brain Cancer Therapy". 

The content of the repository is organized as follows:



Starting ligands databases:



Database_colchicine.zip : employed colchicine analogs in mol, pdb, mol2, and moe database format.

Database_combretastatin.zip : employed combretastatin derivatives in mol, pdb, and moe database format. 

Database_ExperimentalStructures.zip : experimental compounds in mol, pdb, mol2, and moe database format.






Tubulin homology models:



Tubulin_Models_1SA0.zip : fasta sequences, homology models, bound ligands, molecular dynamics input and output files, and clustering results for each of the 8 tubulin dimers considered in the study.






Docking:



Docking_vina_colchicine.zip : vina config files, compounds pdbqt, and docking results for colchicine analogs dataset.

Docking_vina_combretastatin.zip : vina config files, compounds pdbqt, and docking results for combretastatins dataset. [To be uploaded]

Docking_vina_exp.zip : vina config files, compounds pdbqt, and docking results for experimental compounds dataset. [To be uploaded]






ADMET predictions:



ADMET.zip : Simulations Plus' ADMET Predictor results for colchicine analogs, combretastatins, and experimental compounds datasets.






MMPBSA:



MMPBSA.zip : input and output files for molecular dynamics, clustering, and rmsd of the tubulin dimers containing tubulin beta III and VI, and the UBR1 structure. MMPBSA calculations for tubulin beta III and VI in complex with selected ligands.






PROTAC structures:



 PROTACs.zip : structures of the PROTACs designed from each of the seven most promising tubulin-binding ligands. Data provided in ChemDraw, mol, mol2, and moe database format.






PROTAC-mediated ternary structure prediction in MOE:



Ternary_Complex_Prediction.zip : moe output files and databases of the PROTAC-mediated ternary complexes, obtained via docking simulations in MOE. [To be uploaded]

Ternary_Complex_Prediction_Best.zip : moe databases for the best PROTACs and the most reliable ternary complexes, extracted from the docking data stored in Ternary_Complex_Prediction.zip.
DOI: 10.5281/zenodo.14941894
title: Design and Computational Evaluation of Tubulin-Targeting PROTACs for Brain Cancer Therapy

description: Official repository of the data, scripts and structures employed in and produced during the work presented in "Design and Computational Evaluation of Tubulin-Targeting PROTACs for Brain Cancer Therapy". 

The content of the repository is organized as follows:



Starting ligands databases:



Database_colchicine.zip : employed colchicine analogs in mol, pdb, mol2, and moe database format.

Database_combretastatin.zip : employed combretastatin derivatives in mol, pdb, and moe database format. 

Database_ExperimentalStructures.zip : experimental compounds in mol, pdb, mol2, and moe database format.






Tubulin homology models:



Tubulin_Models_1SA0.zip : fasta sequences, homology models, bound ligands, molecular dynamics input and output files, and clustering results for each of the 8 tubulin dimers considered in the study.






Docking:



Docking_vina_colchicine.zip : Vina config files, compounds pdbqt, and docking results for colchicine analogs dataset.

Docking_1SA0.zip : config files, compounds pdb and pdbqt, and docking results for all the ligands dataset used, for both AutoDock and MOE.






ADMET predictions:



ADMET.zip : Simulations Plus' ADMET Predictor results for colchicine analogs, combretastatins, and experimental compounds datasets.






MMPBSA:



MMPBSA.zip : input and output files for molecular dynamics, clustering, and rmsd of the tubulin dimers containing tubulin beta III and VI, and the UBR1 structure. MMPBSA calculations for tubulin beta III and VI in complex with selected ligands.






PROTAC structures:



 PROTACs.zip : structures of the PROTACs designed from each of the seven most promising tubulin-binding ligands. Data provided in ChemDraw, mol, mol2, and moe database format.






PROTAC-mediated ternary structure prediction in MOE:



Ternary_Complex_Prediction.zip : moe output files and databases of the PROTAC-mediated ternary complexes, obtained via docking simulations in MOE.

Ternary_Complex_Prediction_Best.zip : moe databases for the best PROTACs and the most reliable ternary complexes, extracted from the docking data stored in Ternary_Complex_Prediction.zip.
DOI: 10.6084/m9.figshare.17012585
title: Data set - The impact of habitat loss on pollination services for a threatened dune endemic plant

description: These datasets are part of the work "The impact of habitat loss on pollination services for a threatened dune endemic plant", by Mendes et al. (2021) and published in Oecologia (doi: 10.1007/s00442-021-05070-y).Matrices on <i>Jasione maritima</i> var. <i>sabularia</i> individual plant-pollinator species interactions. Matrices are from 15 plots established along the northern Portuguese coastal sand dunes, between Silvalde (40 59′9.93″N, 8°38′43.99″W) and Torreira Sul (40°44′27.55″N, 8°43′6.02″W). These plots represent a gradient of habitat loss for the focus species. Nodes are individuals of <i>Jasione maritima</i> var. <i>sabularia</i> and insect species, with interaction frequency quantified as the number of insect visits per minute. For more details refer to the publsihed work.<br>If you use this dataset please cite it accordingly and/or the above mentioned paper in Oecologia.
DOI: 10.6084/m9.figshare.17012585.v2
title: Data set - The impact of habitat loss on pollination services for a threatened dune endemic plant

description: These datasets are part of the work "The impact of habitat loss on pollination services for a threatened dune endemic plant", by Mendes et al. (2021) and published in Oecologia (doi: 10.1007/s00442-021-05070-y).Matrices on <i>Jasione maritima</i> var. <i>sabularia</i> individual plant-pollinator species interactions. Matrices are from 15 plots established along the northern Portuguese coastal sand dunes, between Silvalde (40 59′9.93″N, 8°38′43.99″W) and Torreira Sul (40°44′27.55″N, 8°43′6.02″W). These plots represent a gradient of habitat loss for the focus species. Nodes are individuals of <i>Jasione maritima</i> var. <i>sabularia</i> and insect species, with interaction frequency quantified as the number of insect visits per minute. For more details refer to the publsihed work.<br>If you use this dataset please cite it accordingly and/or the above mentioned paper in Oecologia.
DOI: 10.6084/m9.figshare.17012585.v1
title: Data set - The impact of habitat loss on pollination services for a threatened dune endemic plant

description: These datasets are part of the work "The impact of habitat loss on pollination services for a threatened dune endemic plant", by Mendes et al. (2021) and published in Oecologia (doi: 10.1007/s00442-021-05070-y).Matrices on <i>Jasione maritima</i> var. <i>sabularia</i> individual plant-pollinator species interactions. Matrices are from 15 plots established along the northern Portuguese coastal sand dunes, between Silvalde (40 59′9.93″N, 8°38′43.99″W) and Torreira Sul (40°44′27.55″N, 8°43′6.02″W). These plots represent a gradient of habitat loss for the focus species. Nodes are individuals of <i>Jasione maritima</i> var. <i>sabularia</i> and insect species, with interaction frequency quantified as the number of insect visits per minute. For more details refer to the publsihed work.<br>If you use this dataset please cite it accordingly and/or the above mentioned paper in Oecologia.
DOI: 10.13023/2024.alum.63
title: Cereals and Grains

description: Includes data on the aluminum content of cereals and grains
DOI: 10.15468/dl.nppzbu
title: Occurrence Download

description: A dataset containing 23 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "TaxonKey is Stelis convoluta (Lindl.) Pridgeon & M.W.Chase"
 ]
}

 The dataset includes 23 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007200-250227182400228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14983461
title: Live moisture content dataset for Portugal (2018-2024)

description: The PT LFMC (v1.0) contains weekly estimates of live fuel moisture content (LFMC) for mainland Portugal for the period 2018-2024. The dataset is in WGS84 UTM29n 500m resolution grid.

The dataset was created using Random Forests, leveraging ~1000 LFMC samples collected across Portugal, and set of predictor variables.

For more information see:

Benali et al. 2025. A near-real time operational Live Fuel Moisture Contnt (LFMC) product to support decision-making at national level (under review in Fire)

For details, contact Akli Benali (aklibenali@gmail.com)
DOI: 10.5281/zenodo.14983462
title: Live moisture content dataset for Portugal (2018-2024)

description: The PT LFMC (v1.0) contains weekly estimates of live fuel moisture content (LFMC) for mainland Portugal for the period 2018-2024. The dataset is in WGS84 UTM29n 500m resolution grid.

The dataset was created using Random Forests, leveraging ~1000 LFMC samples collected across Portugal, and set of predictor variables.

For more information see:

Benali et al. 2025. A near-real time operational Live Fuel Moisture Contnt (LFMC) product to support decision-making at national level (under review in Fire)

For details, contact Akli Benali (aklibenali@gmail.com)
DOI: 10.13023/2024.alum.64
title: Cookies and Snacks

description: Includes data on the aluminum content of cookies and snacks
DOI: 10.6084/m9.figshare.28540810
title: The AP Statistics Exam: An Insider's Guide to its Distinctive Features

description: The AP Statistics Exam: An Insider's Guide to its Distinctive Features
DOI: 10.6084/m9.figshare.28540810.v1
title: The AP Statistics Exam: An Insider's Guide to its Distinctive Features

description: The AP Statistics Exam: An Insider's Guide to its Distinctive Features
DOI: 10.15468/dl.6vknpf
title: Occurrence Download

description: A dataset containing 4084 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is South America",
 "Country is one of (Brazil, Argentina, Paraguay)",
 "TaxonKey is Campylopterus largipennis (Boddaert, 1783)",
 "Year 1000-2024"
 ]
}

 The dataset includes 4084 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007201-250227182400228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.e8hjfb
title: Occurrence Download

description: A dataset listing the 1107161 species recorded in GBIF matching the query:
{
 "TaxonKey" : [
 "is Plantae"
 ]
}

 The dataset's 1107161 records were derived from 17198 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007196-250227182400228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.tcd7kd
title: Occurrence Download

description: A dataset containing 3170 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Recuento de la diversidad florística de Veracruz",
 "Geometry POLYGON((-114.14723 11.24421,-77.85277 11.24421,-77.85277 25.75579,-114.14723 25.75579,-114.14723 11.24421))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 3170 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007267-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2nc7ex
title: Occurrence Download

description: A dataset containing 100 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Auxis thazard (Lacepède, 1800)",
 "Geometry POLYGON((170 20, 170 50, 120 50, 120 20, 170 20))",
 "HasCoordinate is true"
 ]
}

 The dataset includes 100 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007268-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25318/3310091301-eng
title: Percentage of workforce anticipated to work on-site or remotely over the next three months, fourth quarter of 2024

description: Percentage and average percentage of workforce anticipated to work on-site or remotely over the next three months, by North American Industry Classification System (NAICS), business employment size, type of business, business activity and majority ownership, fourth quarter of 2024.
DOI: 10.25824/redu/gsbpou
title: Análise de projetos propostos via Lei Rouanet pelo Itaú Cultural

description: Planilha de dados de projetos propostos via Lei Rouanet pelo Itaú Cultural. Devido à escolha pela não publicação da monografia associada, os dados estão disponíveis em repositório privado do GitHub. Caso queira acessá-los, entrar em contato com a autora.
DOI: 10.15468/dl.2e2c9a
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Scomber thazard Lacepède, 1800",
 "Geometry POLYGON((170 20, 170 50, 120 50, 120 20, 170 20))",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007270-241126133413365/datasets/export for details.
DOI: 10.34943/f521c362-f3aa-4354-a0e3-a9f8ee3c0268
title: Cape Bonavista Acoustic Doppler Current Profiler 2 MHz Deployed 2017-06-21

description: The Nortek Aquadopp Profiler AQP 3910 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is located on the eastern side of Newfoundland. This device is a Acoustic Doppler Current Profiler 2 MHz. Acoustic Doppler Current Profilers are hydroacoustic instruments, similar to sonars. ADCPs measure current speed and direction at multiple predetermined depths simultaneously. ADCPs use the Doppler effect of sound waves that are scattered by particles in seawater over a depth range. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/2c5b7e92-7714-434d-8dfe-f1bce3eb29d3
title: Cape Bonavista Acoustic Doppler Current Profiler 2 MHz Deployed 2017-06-21

description: The Nortek Aquadopp Profiler AQP 3910 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is a headland located on the east coast of the island of Newfoundland. It is located at the northeastern tip of the Bonavista Peninsula, which separates Trinity Bay to the south from Bonavista Bay to the north. This device is a Acoustic Doppler Current Profiler 2 MHz. Acoustic Doppler Current Profilers are hydroacoustic instruments, similar to sonars. ADCPs measure current speed and direction at multiple predetermined depths simultaneously. ADCPs use the Doppler effect of sound waves that are scattered by particles in seawater over a depth range. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.25625/aygeuw
title: Adapting the QA Catalogue quality assessment tool for UNIMARC library catalogue record analysis

description: Quality assessment in library cataloguing is essential for maintaining data accuracy, integrity, and improving usability of the existing or new data. Despite the importance of the UNIMARC format, as per the knowledge of the author of the thesis, no tools exist that comprehensively support the quality assessment of records available in it. This thesis aims to extend the QA Catalogue - a tool originally developed for MARC21 and PICA formats - to support UNIMARC, attempting to first and foremost utilize different design principles to emphasize the readability and maintainability of the code. Several changes were made to allow for a cleaner and more successful integration of the UNIMARC-related stages of the assessment processes. These adjustments primarily focused on reducing code complexity and separating concerns, which were crucial given the potential issues that could arise from integrating UNIMARC changes into the existing codebase without prior modifications. The adaptations also introduced a new machine-readable UNIMARC schema representation - parsed, adjusted, and stored in JSON format in accordance with the Avram specification. Furthermore, the tool was extended to process UNIMARC records - to assess their validity, completeness, and other quality dimensions, and save the results in the same manner as previously implemented for MARC21 and PICA. These analysis processes were implemented for UNIMARC based primarily on existing approaches for MARC21 and PICA, with occasional references to the limited and scarce literature on UNIMARC. Validation of this adaptation included comparative analysis with the MARC21 format and manual evaluation of the produced results.
DOI: 10.25625/aygeuw/lpszol
title: 23718514_1_final_thesis.pdf

description: :unav
DOI: 10.34943/187cb2d5-ecff-46b6-9794-4f024968307a
title: Cape Bonavista Air Temperature and Humidity Sensor Deployed 2017-06-21

description: The Rotronic Meteorological Probe MP101A-T7 61501503 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is located on the eastern side of Newfoundland. This device is a Air Temperature and Humidity Sensor. Air temperature and humidity sensors are used to monitor weather conditions above the surface of the water. Air temperature affects wind speed and direction, relative humidity, the rate of evaporation and precipitation in the atmosphere. Air temperature is measured in numerous ways including thermistors, thermocouples and mercury thermometers. Humidity is the amount of water vapour in the air and can indicate precipitation, dew or fog. Humidity is typically measured as absolute humidity (the water content of air), relative humidity (measures the current absolute humidity relative to maximum for that temperature), or specific humidity (as a ratio of water vapour content to the total air content based on a mass). It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/257ccd81-83dd-4e98-a789-c780502fe946
title: Cape Bonavista Air Temperature and Humidity Sensor Deployed 2017-06-21

description: The Rotronic Meteorological Probe MP101A-T7 61501503 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is a headland located on the east coast of the island of Newfoundland. It is located at the northeastern tip of the Bonavista Peninsula, which separates Trinity Bay to the south from Bonavista Bay to the north. This device is a Air Temperature and Humidity Sensor. Air temperature and humidity sensors are used to monitor weather conditions above the surface of the water. Air temperature affects wind speed and direction, relative humidity, the rate of evaporation and precipitation in the atmosphere. Air temperature is measured in numerous ways including thermistors, thermocouples and mercury thermometers. Humidity is the amount of water vapour in the air and can indicate precipitation, dew or fog. Humidity is typically measured as absolute humidity (the water content of air), relative humidity (measures the current absolute humidity relative to maximum for that temperature), or specific humidity (as a ratio of water vapour content to the total air content based on a mass). It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/f94b3414-e82b-4b65-8bb6-c520615a8c55
title: Cape Bonavista Barometric Pressure Sensor Deployed 2017-06-21

description: The Vaisala PTB110 Barometer F0440012 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is located on the eastern side of Newfoundland. This device is a Barometric Pressure Sensor. Barometric pressure sensors are used to monitor weather fluctuations and conditions above the surface of the water. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/0c10bc41-32f5-4a8a-85d9-aa0bfef535db
title: Cape Bonavista Barometric Pressure Sensor Deployed 2017-06-21

description: The Vaisala PTB110 Barometer F0440012 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is a headland located on the east coast of the island of Newfoundland. It is located at the northeastern tip of the Bonavista Peninsula, which separates Trinity Bay to the south from Bonavista Bay to the north. This device is a Barometric Pressure Sensor. Barometric pressure sensors are used to monitor weather fluctuations and conditions above the surface of the water. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/9a0e544e-0d6a-4a73-bceb-e24912e98ee6
title: Cape Bonavista Datalogger Deployed 2017-06-21

description: The AXYS WatchMan Data Logger WM00253 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is located on the eastern side of Newfoundland. This device is a Datalogger. Data loggers, or recorder devices, are electronic devices that record data over time, or in relation to location, either with a built-in instrument or sensor or via external instruments and sensors, and are programmed with appropriate recording parameters. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/e5e180d5-893e-4e5a-b90f-0d271d1b265d
title: Cape Bonavista Datalogger Deployed 2017-06-21

description: The AXYS WatchMan Data Logger WM00253 was deployed on 2017-06-21 at Cape Bonavista. Cape Bonavista is a headland located on the east coast of the island of Newfoundland. It is located at the northeastern tip of the Bonavista Peninsula, which separates Trinity Bay to the south from Bonavista Bay to the north. This device is a Datalogger. Data loggers, or recorder devices, are electronic devices that record data over time, or in relation to location, either with a built-in instrument or sensor or via external instruments and sensors, and are programmed with appropriate recording parameters. It was deployed on a mobile platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.