cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.3466619
title: Modelling of ready biodegradability based on combined public and industrial data sources

description: The European REACH (Registration, Evaluation, Authorization and restriction of Chemicals) Regulation, requires marketed chemicals to be evaluated for Ready Biodegradability (RB). In-silico prediction is a valid alternative to expensive and time-consuming experimental testing. However, currently available models may not be relevant to predict compounds of industrial interest, due to accuracy and applicability domain restriction issues. In this work we present a new and extended RB dataset (2830 compounds), issued by the merging of several public data sources. It was used to train classification models, which were externally validated and benchmarked against already-existing tools on a set of 316 compounds coming from the industrial context. New models showed good performances in terms of predictive power (BA = 0.74 – 0.79) and data coverage (83 – 91 %). The Generative Topographic Mapping approach was employed to compare the chemical space of the various data sources: several chemotypes and structural motifs unique to the industrial dataset were identified, highlighting for which chemical classes currently available models may have less reliable predictions. Finally, public and industrial data were merged into Global dataset containing 3146 compounds and including a significant subset of compounds coming from the industrial context. This is the biggest dataset reported in the literature so far which covers some chemotypes absent in the public data. Thus, predictive model developed on the Global dataset has much larger applicability domain than related models built on publicly available data. The developed model is available for the user on the Laboratory of Chemoinformatics website. This dataset is only the "All-Public" set, since the industrial compounds cannot be disclosed.
description: {"references": ["NITE, Data from: Biodegradation and bioconcentration data under CSCL\u00b8 National Institute of Technology and Evaluation, 2007; dataset available at: https://www.nite.go.jp/en/.", "US EPA, Estimation Programs Interface Suite\u2122 for Microsoft\u00ae Windows v 4.11, US Environmental Protection Agency, Washington DC, USA, 2012; software available at: https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface.", "K. Mansouri, C.M. Grulke, R.S. Judson and A.J. Williams, OPERA models for predicting physicochemical properties and environmental fate endpoints, J. Cheminform. 10 (2018), pp. 1\u201319.", "E. Benfenati, A. Manganaro, and G. Gini, VEGA-QSAR: AI inside a platform for predictive toxicology. Proceedings of the workshop 'Popularize Artificial Intelligence 2013', December 5th 2013, Turin, Italy. 2013, published on CEUR Workshop Proceedings Vol 1107.", "OECD, Data from: eChemPortal: Global portal to information on chemical substances, Organisation for Economic Co-operation Development; dataset available at: https://www.echemportal.org/echemportal/index.action."]}
DOI: 10.7270/q22v2j41
title: BindingDB Entry 550: Tank-binding kinase inhibitor compounds

description: Small molecule binding data for protein Inhibitor of nuclear factor kappa-B kinase subunit epsilon, Serine/threonine-protein kinase TBK1, and Tyrosine-protein kinase JAK2, Uniprot O60674, Q14164, and Q9UHD2
DOI: 10.7270/q2b85b49
title: BindingDB Entry 544: Kinase inhibitors

description: Small molecule binding data for protein Interferon gamma receptor 1, Interleukin-8, MAP kinase p38, Proto-oncogene tyrosine-protein kinase Src, Tumor necrosis factor, and Tyrosine-protein kinase SYK, Uniprot P01375, P10145, P12931, P15260, and P43405
DOI: 10.7270/q2g162vm
title: BindingDB Entry 543: Crystalline form of 3-((1R,3s,5S)-3-((7-((5-methyl-1H-pyrazol-3-yl)amino)-1,6-naphthyridin-5-yl)amino)-8-azabicyclo[3.2.1]octan-8-yl)propanenitrile

description: Small molecule binding data for protein Non-receptor tyrosine-protein kinase TYK2, Tyrosine-protein kinase JAK1, Tyrosine-protein kinase JAK2, and Tyrosine-protein kinase JAK3, Uniprot O60674, P23458, P29597, and P52333
DOI: 10.7270/q2js9sf8
title: BindingDB Entry 558: Isoxazole derivative as mutant isocitrate dehydrogenase 1 inhibitor

description: Small molecule binding data for protein IDH1 R132C and IDH1 R132H
DOI: 10.7270/q2qj7kbt
title: BindingDB Entry 540: Substituted 4-phenylpiperidines, their preparation and use

description: Small molecule binding data for protein Retinol-binding protein 4 and Transthyretin, Uniprot P02753 and P02766
DOI: 10.7270/q2tb18x9
title: BindingDB Entry 555: 1,3,4-thiadiazole compounds and their use in treating cancer

description: Small molecule binding data for protein Glutaminase kidney isoform, mitochondrial, Uniprot O94925
DOI: 10.7270/q2z321pg
title: BindingDB Entry 553: 1,3,4-thiadiazole compounds and their use in treating cancer

description: Small molecule binding data for protein Glutaminase kidney isoform, mitochondrial, Uniprot O94925
DOI: 10.5281/zenodo.3528198
title: A Dataset for In-situ synchrotron tomography experiments to investigate anisotropic damage of line pipe steel

description: In this study, anisotropic ductility and associated damage mechanisms of a grade X100 line pipe steel were investigated using in-situ synchrotron-radiation computed tomography (SRCT) of notched round bars. Line pipe materials have anisotropic mechanical properties, such as tensile strength, ductility and toughness. Specimens were tested for loading along both rolling (L) and transverse (T) directions. The <em>in-situ</em> data collected allowed quantifying both specimen deformation (evolution of the cross section) and microscopic damage parameters such as porosity, void shape and void orientation. The data sets provide here are related to the paper <em>"On the origin of the anisotropic damage of X100 line pipe steel, Part I: in-situ synchrotron tomography experiments"</em> being published in Integrating Materials and Manufacturing Innovation. For each testing direction, dataset are provided using hdf5 and xdmf standarded exchange format. A compressed file is also provided in connection with the analyses explained in the article.
DOI: 10.5281/zenodo.3528199
title: A Dataset for In-situ synchrotron tomography experiments to investigate anisotropic damage of line pipe steel

description: In this study, anisotropic ductility and associated damage mechanisms of a grade X100 line pipe steel were investigated using in-situ synchrotron-radiation computed tomography (SRCT) of notched round bars. Line pipe materials have anisotropic mechanical properties, such as tensile strength, ductility and toughness. Specimens were tested for loading along both rolling (L) and transverse (T) directions. The <em>in-situ</em> data collected allowed quantifying both specimen deformation (evolution of the cross section) and microscopic damage parameters such as porosity, void shape and void orientation. The data sets provide here are related to the paper <em>"On the origin of the anisotropic damage of X100 line pipe steel, Part I: in-situ synchrotron tomography experiments"</em> being published in Integrating Materials and Manufacturing Innovation. For each testing direction, dataset are provided using hdf5 and xdmf standarded exchange format. A compressed file is also provided in connection with the analyses explained in the article.
DOI: 10.7270/q21v5h13
title: BindingDB Entry 562: 3-substituted 5-amino-6H-thiazolo[4,5-d]pyrimidine-2,7-dione compounds for the treatment and prophylaxis of virus infection

description: Small molecule binding data for protein Toll-like receptor 7, Uniprot Q9NYK1
DOI: 10.7270/q25m67rd
title: BindingDB Entry 561: Substituted imidazo[1,5-a]pyrazines as Btk inhibitors

description: Small molecule binding data for protein Tyrosine-protein kinase BTK, Uniprot Q06187
DOI: 10.7270/q28c9z8g
title: BindingDB Entry 572: Heterocyclic kinase inhibitors

description: Small molecule binding data for protein AP2-associated protein kinase 1, Uniprot Q2M2I8
DOI: 10.7270/q298891c
title: BindingDB Entry 560: Thienopyrazine inhibitors of IRAK4 activity

description: Small molecule binding data for protein Interleukin-1 receptor-associated kinase 4, Uniprot Q9NWZ3
DOI: 10.7270/q2d220n9
title: BindingDB Entry 571: Compositions, synthesis, and methods of using phenylcycloalkylmethylamine derivatives

description: Small molecule binding data for protein Monoamine transporters; serotonin & dopamine, Sodium-dependent noradrenaline transporter, and Sodium-dependent serotonin transporter, Uniprot P23975, P31645, and Q01959
DOI: 10.7270/q2f191q7
title: BindingDB Entry 559: Pyrrolopyridazine inhibitors of IRAK4 activity

description: Small molecule binding data for protein Interleukin-1 receptor-associated kinase 4, Uniprot Q9NWZ3
DOI: 10.7270/q2nk3h2m
title: BindingDB Entry 565: Synergistic combination of immunologic inhibitors for the treatment of cancer

description: Small molecule binding data for protein Indoleamine 2,3-dioxygenase 1, Uniprot P14902
DOI: 10.7270/q2pk0j5j
title: BindingDB Entry 556: Bicyclic heterocycles as FGFR inhibitors

description: Small molecule binding data for protein Fibroblast growth factor receptor 1, Fibroblast growth factor receptor 2, and Fibroblast growth factor receptor 3, Uniprot P11362, P21802, and P22607
DOI: 10.7270/q2sb47sx
title: BindingDB Entry 564: 1,2,5-oxadiazoles as inhibitors of indoleamine 2,3-dioxygenase

description: Small molecule binding data for protein Indoleamine 2,3-dioxygenase 1, Uniprot P14902
DOI: 10.7270/q2x350hn
title: BindingDB Entry 563: 1H-pyrazolo[4,3-b]pyridines as PDE1 inhibitors

description: Small molecule binding data for protein Phosphodiesterase 1A (PDE1A), Phosphodiesterase 1C (PDE1C), and Phosphodiesterase, PDE1/PDE5, Uniprot P54750, Q01064, and Q14123
DOI: 10.17632/jw6mppytbk.2
title: Electrical resistivity of freezing clay : Experimental study and theoretical model

description: Electrical resistivity of soil has become one of the most important indicators of compactness and compressive resistance. In previous studies, the temperature of soil tested was always above 0°C. When the soil temperature is below the freezing point, a part of the pore water undergoes a phase change. The electrical resistivity of freezing soils are different from that of unfrozen soils; therefore, it is necessary to clarify the inﬂuence of temperature on electrical resistivity of freezing soil. To achieve this goal, according to the bundle of the cylindrical capillary model, the pores in the soil were treated as conducting tubes, and two simple log-normal functions were introduced to describe the distribution of the conducting tubes. Based on the conductivity theory, a new model considering the temperature and the pore size distribution was presented. The results show that only a part of the conducting tubes can be treated as the effective conducting tubes, which are determined by the soil temperature. Furthermore, a small portion of the pores with the smaller size controlled the electrical resistivity of the freezing clay. In other words, the change in the electrical resistivity of freezing clay was caused mainly by the change of unfrozen water content through the decrease in temperature. Based on the experimental results conducted on clay from Northeast China, the validity of the presented model was verified. The comparison results indicate that there was a good agreement between the calculated results and the experimental results.
DOI: 10.17632/pvf47s35xy.1
title: Genomes of subaerial Zygnematophyceae provide insights into land plant evolution : Data S1 & S2
DOI: 10.17632/tht87cb5zg.1
title: Data for: Pulse sediment event does not impact the metabolism of a mixed coral reef community

description: Mesocosm Metabolism response to short-term sediment accumulation at the Hawaii Institute of Marine Biology.
DOI: 10.5281/zenodo.3524678
title: Data set of manuscript entitled "Spatiotemporal evolution of long- and short-term slow slip events in the Tokai region, central Japan, estimated from a very dense GNSS network during 2013–2016" submitted to the Journal of Geophysical Research: Solid Earth

description: This data set was used for manuscript entitled “Spatiotemporal evolution of long- and short-term slow slip events in the Tokai region, central Japan, estimated from a very dense Global Navigation Satellite Systems (GNSS) network during 2013–2016” submitted to the Journal of Geophysical Research: Solid Earth. This data set includes 1 figure file, 1 station list and 26 numerical data files. Figure and numerical data are locations of GNSS stations and GNSS time series used in our submitted manuscript, respectively. Figure file maned “location_of_station.png” shows locations of GNSS stations used in our submitted manuscript. Blue dots denote a continuous GNSS network named GEONET was installed by the Geospatial Information Authority of Japan, and red triangles denote continuous GNSS stations constructed by the Japanese University Consortium for GPS Researchers (JUNCO) and operated by the Earthquake Research Institute at the University of Tokyo and allied universities. The coordinates of JUNCO station are collected in a file named “site_junco.bl”. Description of each column is as follows: 1. Column 1: Longitude in degree. 2. Column 2: Latitude in degree. 3. Column 3: Station name. Numerical data is GNSS time series, corresponds to the corrected time series in our submitted manuscript, observed for the period between 1 January 2013 and 31 January 2016. A complete description of data set is found in our submitted manuscript. Description of each column is as follows: 1. Column 1: Days since 31 December 2012. 2. Column 2: East displacement in cm 3. Column 3: North displacement in cm 4. Column 4: Vertical displacement in cm 5. Column 5: Standard deviation of east displacement in cm 6. Column 6: Standard deviation of north displacement in cm 7. Column 7: Standard deviation of vertical displacement in cm The numerical data in this data set includes only the 26 JUNCO stations data. Numerical data files are named by the regularity of the combination of the 4 characters station name and extension “.dat”.
description: This research was supported by JSPS KAKENHI (Grant Number JP16K05536, JP17H05418), the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan, under its Earthquake and Volcano Hazards Observation and Research Program, and the MEXT 'New Disaster Mitigation Research Project on Mega Thrust Earthquakes Around the Nankai Ryukyu Subduction Zones'.
DOI: 10.5281/zenodo.3529450
title: An exploratory study (with and without time pressure) using mouse dynamics to detect faking-good behavior in the MMPI-2 and PPI-R validity scales

description: Please find here the dataset generated and analyzed during the study entitled "Can mouse dynamics detect faking-good behavior in personality questionnaires? An exploratory study (with and without time pressure) using the MMPI-2 and PPI-R validity scales". Moreover, here you can find the source code of the experiment to execute the task using MouseTracker software, the code of the statistical analysis and a file containing the instructions to replicate ML model results reported in the original paper.
DOI: 10.5284/1057493
title: The Archaeology of East Kent Access Road (Phase 2)

description: Oxford Wessex Archaeology (OWA) Joint Venture undertook archaeological investigations in advance of construction of the East Kent Access Road (Phase II), largely between November 2009 and September 2010. The initial two-month period was mostly taken up with preliminary surveys comprising field-walking, test pitting and metal detecting and limited evaluation trenching. Several small-scale excavations were carried out following the main phase of investigations and all fieldwork was completed by the end of May 2011. The main excavations saw almost the entire foot-print of the new road excavated, an area of some 48 hectares, providing a unique archaeological transect across part of Thanet.
DOI: 10.7270/q20v8ftd
title: BindingDB Entry 574: Quinazoline scaffold based compounds, pharmaceutical compositions and methods of use thereof

description: Small molecule binding data for protein Translocator protein, Uniprot P30536
DOI: 10.7270/q24m96kk
title: BindingDB Entry 573: Meta-azacyclic amino benzoic acid derivatives as pan integrin antagonists

description: Small molecule binding data for protein ITGA5/ITGB1, ITGA8/ITGB1, ITGAV/ITGB1, ITGAV/ITGB3, ITGAV/ITGB5, ITGAV/ITGB6, and ITGAV/ITGB8, Uniprot P05106, P05556, P06756, P08648, P18084, P18564, P26012, and P53708
DOI: 10.7270/q2gt5q6h
title: BindingDB Entry 581: Spirodiamine derivatives as aldosterone synthase inhibitors

description: Small molecule binding data for protein Cytochrome P450 11B1, mitochondrial and Cytochrome P450 11B2 (CYP11B2), Uniprot P15538 and P19099
DOI: 10.7270/q2ht2rbw
title: BindingDB Entry 567: Inhibitors of human immunodeficiency virus replication

description: Small molecule binding data for protein Envelope glycoprotein gp160, Uniprot Q72502
DOI: 10.7270/q2mk6fwc
title: BindingDB Entry 579: Fused amino pyridine as HSP90 inhibitors

description: Small molecule binding data for protein Heat shock protein HSP 90-alpha, Uniprot P07900
DOI: 10.7270/q2rb76m3
title: BindingDB Entry 577: Heterocyclic derivatives and their use in the treatment of neurological disorders

description: Small molecule binding data for protein Beta-secretase 1, Beta-secretase 2, and IDH1 R132H, Uniprot P56817 and Q9Y5Z0
DOI: 10.7270/q2w37zbf
title: BindingDB Entry 575: Resorcinol derivative as HSP90 inhibitor

description: Small molecule binding data for protein Heat shock protein HSP 90-alpha, Uniprot P07900
DOI: 10.17632/945rgjxzcn.1
title: Bridging sensory evaluation and consumer research for strategic leafy Brassica (Brassica oleracea) improvement

description: Research data uploaded here provided the foundation for analysis of Qualitative Multivariate Analysis (QMA_FocusGroupObservations), descriptive analysis (QDA_Sessions123 and ConsumerClusterDemo_Kale2019), and consumer testing (ConsumerKale_FinalData). These data have been cleaned and formatted from raw datasets; they are ready for downstream analysis. Participant journal entries and raw data are available upon request.
DOI: 10.17632/fpfkwmb3k8.2
title: Data for: Synthesis of poly(hydroxamic Acid) ligand for adsorption of Cu (II) and Fe (II) ions.
DOI: 10.17632/k9rzfpj3s9.1
title: Deletion of Wntless in Col1a1-expressing cells impairs bone marrow microenvironment and the function of bone marrow-conserved stem cells in an age-associated manner

description: This data corresponds the results of western blotting analysis in the research entitled , "Deletion of Wntless in Col1a1-expressing cells impairs bone marrow micro-environment and the functional activities of bone marrow-conserved stem cells."
DOI: 10.17632/k9rzfpj3s9.2
title: Deletion of Wntless in Col1a1-expressing cells impairs bone marrow microenvironment and the function of bone marrow-conserved stem cells in an age-associated manner

description: This data corresponds the results of western blotting analysis in the research entitled , "Deletion of Wntless in Col1a1-expressing cells impairs bone marrow micro-environment and the functional activities of bone marrow-conserved stem cells."
DOI: 10.5258/soton/d0855
title: Dataset for "Validation of the STAR High Performance Resistojet Design Concept through Experimental and Computational Analysis"

description: Dataset supports the paper 'Validation of an Additively Manufactured Resistojet through Experimental and Computational Analysis' in Acta Astronautica. DOI:10.1016/j.actaastro.2019.10.046
DOI: 10.5281/zenodo.3524677
title: Data set of manuscript entitled "Spatiotemporal evolution of long- and short-term slow slip events in the Tokai region, central Japan, estimated from a very dense GNSS network during 2013–2016" submitted to the Journal of Geophysical Research: Solid Earth

description: This data set was used for manuscript entitled “Spatiotemporal evolution of long- and short-term slow slip events in the Tokai region, central Japan, estimated from a very dense Global Navigation Satellite Systems (GNSS) network during 2013–2016” submitted to the Journal of Geophysical Research: Solid Earth. This data set includes 1 figure file, 1 station list and 26 numerical data files. Figure and numerical data are locations of GNSS stations and GNSS time series used in our submitted manuscript, respectively. Figure file maned “location_of_station.png” shows locations of GNSS stations used in our submitted manuscript. Blue dots denote a continuous GNSS network named GEONET was installed by the Geospatial Information Authority of Japan, and red triangles denote continuous GNSS stations constructed by the Japanese University Consortium for GPS Researchers (JUNCO) and operated by the Earthquake Research Institute at the University of Tokyo and allied universities. The coordinates of JUNCO station are collected in a file named “site_junco.bl”. Description of each column is as follows: 1. Column 1: Longitude in degree. 2. Column 2: Latitude in degree. 3. Column 3: Station name. Numerical data is GNSS time series, corresponds to the corrected time series in our submitted manuscript, observed for the period between 1 January 2013 and 31 January 2016. A complete description of data set is found in our submitted manuscript. Description of each column is as follows: 1. Column 1: Days since 31 December 2012. 2. Column 2: East displacement in cm 3. Column 3: North displacement in cm 4. Column 4: Vertical displacement in cm 5. Column 5: Standard deviation of east displacement in cm 6. Column 6: Standard deviation of north displacement in cm 7. Column 7: Standard deviation of vertical displacement in cm The numerical data in this data set includes only the 26 JUNCO stations data. Numerical data files are named by the regularity of the combination of the 4 characters station name and extension “.dat”.
description: This research was supported by JSPS KAKENHI (Grant Number JP16K05536, JP17H05418), the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan, under its Earthquake and Volcano Hazards Observation and Research Program, and the MEXT 'New Disaster Mitigation Research Project on Mega Thrust Earthquakes Around the Nankai Ryukyu Subduction Zones'.
DOI: 10.7270/q23n25d9
title: BindingDB Entry 585: Pyrimidine compounds as JAK kinase inhibitors

description: Small molecule binding data for protein Non-receptor tyrosine-protein kinase TYK2, Tyrosine-protein kinase JAK1, Tyrosine-protein kinase JAK2, and Tyrosine-protein kinase JAK3, Uniprot O60674, P23458, P29597, and P52333
DOI: 10.7270/q27d2x53
title: BindingDB Entry 584: Substituted indazole derivatives active as kinase inhibitiors

description: Small molecule binding data for protein Mast/stem cell growth factor receptor Kit and Tyrosine-protein kinase receptor FLT3, Uniprot P10721 and P36888
DOI: 10.7270/q2b56msg
title: BindingDB Entry 594: Substituted [1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists

description: Small molecule binding data for protein Neuromedin-K receptor, Potassium voltage-gated channel subfamily H member 2, Substance-K receptor, and Substance-P receptor, Uniprot P21452, P25103, P29371, and Q12809
DOI: 10.7270/q2c53nvz
title: BindingDB Entry 582: Guanine analogs as telomerase substrates and telomere length affectors

description: Small molecule binding data for protein Telomerase protein component 1, Uniprot Q99973
DOI: 10.7270/q2fx7cgf
title: BindingDB Entry 592: Spirocycle compounds and methods of making and using same

description: Small molecule binding data for protein Anandamide amidohydrolase, Monoacylglycerol lipase ABHD2, Monoglyceride Lipase (MGL), and Monoglyceride lipase, Uniprot O08914, O35678, Q99685, and Q9QXM0
DOI: 10.7270/q2kk9dtw
title: BindingDB Entry 590: Piperidin-1-yl and azepin-1-yl carboxylates as muscarinic M4 receptor agonists

description: Small molecule binding data for protein Muscarinic acetylcholine receptor M2 and Muscarinic acetylcholine receptor M4, Uniprot P08172 and P08173