cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2cn327
title: CCDC 2194058: Experimental Crystal Structure Determination

description: Related Article: Archita Sripada, Christian Wolf|2022|J.Org.Chem.|87|11880|doi:10.1021/acs.joc.2c01414
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.6084/m9.figshare.21113671.v6
title: metadata

description: Metadata- ITS 16S Assembly Experiment
DOI: 10.6084/m9.figshare.21136768
title: gevo-iiswc.tar

description: This artifact contrains the modified GPU-BSW and simcovGPU program for GEVO to evolve. Besides, the evolving history we report in the paper that will appear on IISWC 2022 are included.
DOI: 10.6084/m9.figshare.21136768.v1
title: gevo-iiswc.tar

description: This artifact contrains the modified GPU-BSW and simcovGPU program for GEVO to evolve. Besides, the evolving history we report in the paper that will appear on IISWC 2022 are included.
DOI: 10.6084/m9.figshare.21136813
title: phenganax_stokvisi_zanfona_1.fasta.gz

description: ......
DOI: 10.6084/m9.figshare.21136813.v1
title: phenganax_stokvisi_zanfona_1.fasta.gz

description: ......
DOI: 10.5281/zenodo.7083203
title: Use of A Molecular Switch Probe to Activate or Inhibit GIRK1 Heteromers In Silico Reveals a Novel Gating Mechanism

description: GIRK channel structure models (PDB structure files) used for Molecular Dynamics simulations.
description: Int. J. Mol. Sci. 2022, 23(18), 10820; https://doi.org/10.3390/ijms231810820 (registering DOI)
DOI: 10.5281/zenodo.7083202
title: Use of A Molecular Switch Probe to Activate or Inhibit GIRK1 Heteromers In Silico Reveals a Novel Gating Mechanism

description: GIRK channel structure models (PDB structure files) used for Molecular Dynamics simulations.
description: Int. J. Mol. Sci. 2022, 23(18), 10820; https://doi.org/10.3390/ijms231810820 (registering DOI)
DOI: 10.6084/m9.figshare.21136852
title: NovaSeq Cohort - Raw Counts

description: Raw counts associated with the NovaSeq ALS cohort
DOI: 10.6084/m9.figshare.21136861
title: HiSeq Cohort - Raw Counts

description: Raw counts associated with the HiSeq ALS cohort
DOI: 10.6084/m9.figshare.21136864
title: Control Cohort - Raw Counts

description: Raw counts associated with the healthy control and FTLD cohorts
DOI: 10.6084/m9.figshare.21136873
title: All Samples - Phenotype File

description: Phenotype information for all samples considered in this study
DOI: 10.6084/m9.figshare.21136876
title: GSEA Enrichment Feature Set

description: Feature set used in gene set enrichment analysis. Transcripts without a corresponding gene symbol have been removed. Contains all ALS patients and healthy controls.
DOI: 10.6084/m9.figshare.21136876.v1
title: GSEA Enrichment Feature Set

description: Feature set used in gene set enrichment analysis. Transcripts without a corresponding gene symbol have been removed. Contains all ALS patients and healthy controls.
DOI: 10.5517/ccdc.csd.cc2cy46p
title: CCDC 2202742: Experimental Crystal Structure Determination

description: Related Article: Si-Ming Jia, Yi-Hang Huang, Zhan-Lin Wang, Fang-Xu Fan, Bo-Han Fan, Hao-Xiang Sun, Hao Wang, Fei Wang|2022|J.Am.Chem.Soc.|144|16316|doi:10.1021/jacs.2c07643
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.6084/m9.figshare.21136906
title: Subtype-specific expression derived from clustering

description: This file contains subtype-specific expression derived from NMF clustering results.
DOI: 10.6084/m9.figshare.21136909
title: NovaSeq Robust Subtype Assignment

description: This file contains the results from 11 separate rounds of NMF clustering in the NovaSeq ALS cohort.
DOI: 10.6084/m9.figshare.21136912
title: HiSeq Robust Subtype Assignment

description: This file contains subtype assignments following 11 rounds of NMF clustering in the HiSeq ALS cohort.
DOI: 10.6084/m9.figshare.21087853.v1
title: Source data.rar

description: Source data of Ion Rectification Based on Gel Polymer Electrolyte Ionic Diode
DOI: 10.6084/m9.figshare.21087853
title: Source data.rar

description: Source data of Ion Rectification Based on Gel Polymer Electrolyte Ionic Diode
DOI: 10.6084/m9.figshare.21087853.v2
title: Source data.rar

description: Source data of Ion Rectification Based on Gel Polymer Electrolyte Ionic Diodes
DOI: 10.5517/ccdc.csd.cc2bzrz2
title: CCDC 2174525: Experimental Crystal Structure Determination

description: Related Article: Michael Ricca, Jonathan M. White, Mark A.S. Rizzacasa|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28046n
title: CCDC 2085500: Experimental Crystal Structure Determination

description: Related Article: Xin Zhou, Yanger Li, Xin Li, Shengliang Du, Yan Yang, Kecai Xiong, Yan Xie, Xinyu Shi, Yanli Gai|2022|Inorg.Chem.|61|11687|doi:10.1021/acs.inorgchem.2c01273
description: Related Article: Kecai Xiong|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bzsqv
title: CCDC 2174548: Experimental Crystal Structure Determination

description: Related Article: Li-Jun Xiao|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2c13vd
title: CCDC 2175823: Experimental Crystal Structure Determination

description: Related Article: Antti Riisiö, Reijo Sillanpää|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2c18f4
title: CCDC 2175965: Experimental Crystal Structure Determination

description: Related Article: Nicolas Leblanc, Patrick Cointepas, Julien Mahieux|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.6084/m9.figshare.21130786
title: bearing fault sound singal.zip

description: The data was collected on a comprehensive mechanical fault simulation test bench of type MFS-MG2010. A pickup with a sampling frequency of 44.1 kHz was used to collect the fault state noise signals of the bearing in four different state modes: normal, ball fault, inner ring fault, and outer ring fault at a motor speed of 1800 rpm.
DOI: 10.34740/kaggle/dsv/4213941
title: OntoUML/UFO Catalog
DOI: 10.34740/kaggle/dsv/4213989
title: BBC News
DOI: 10.6084/m9.figshare.21137047
title: Genome annotation of Nelumbo lutea

description: The genome assembly and gene annotation in Nelumbo lutea
DOI: 10.18141/1884276
title: Goff55 Well

description: CT and core logger data from the Nathan Goff #55 well, Brown Lumberport Field, and is comprised primarily of the Marcellus Formation from depths of 7,043 to 7,235.75 ft. For full details please see Brown, S.; Crandall, D.; Moore, J.; Mackey, P.; Martin, K.; Carr, T. CT Scanning and Geophysical Measurements of the Marcellus Formation from the Nathan Goff #55 Well; NETL-TRS-10-2018; NETL Technical Report Series; U.S. Department of Energy, National Energy Technology Laboratory: Morgantown, WV, 2018; p 48. DOI: 10.18141/1436857.
DOI: 10.18141/1887486
title: Coldstream 1MH Well

description: Computed tomography scans and core log data obtained at the National Energy Technology Laboratory. Complimentary to 'Computed Tomography Scanning and Geophysical Measurements of Core from the Coldstream 1MH Well" Technical Report Series, 2018
DOI: 10.18141/1887515
title: Dunham Pad A 4H Well

description: Medical CT scans, raw and processed core logging data (including XRF) and core images of the Dunham Pad A 4H well, obtained by Triana Energy, as supplemental information to the NETL Technical Report Series Crandall, D.; Brown, S.; Moore, J.; Martin, K.; Mackey, P.; Carr, T. CT Scanning and Geophysical Measurements of the Marcellus Formation from the Dunham Pad A 4H Well NETL-TRS-X-2018; NETL Technical Report Series; U.S. Department of Energy, National Energy Technology Laboratory: Morgantown, WV, 2018; p 48.
DOI: 10.18141/1887522
title: Tippens 6HS Well

description: Computed tomography scans and core log data obtained at the National Energy Technology Laboratory. Complimentary to 'CT Scanning and Geophysical Measurements of the Marcellus Formation from the Tippens 6HS Well" Technical Report Series, 2018
DOI: 10.18141/1887578
title: Herrick Well

description: Data generated at the National Energy Technology Laboratory, Morgantown WV from the Herrick 3HM well. API 34-111-2-4401-00-00 Lat/Long = 39.6572 N/80.9847W Monroe County, Ohio Core obtained by Eclipse Resources. Please see the following report for additional details: Brown, S.; Crandall, D.; Moore, J.; Mackey, P.; Carr, T.; Panetta, B. CT Scanning and Geophysical Measurements of the Utica Formation from the Herrick 3H Well; NETL-TRS-X-2018; NETL Technical Report Series; U.S. Department of Energy, National Energy Technology Laboratory: Morgantown, WV, 2018; p 94.
DOI: 10.6084/m9.figshare.21137053
title: Proteome database of Helicobacter pylori

description: This work describes the proteome database of Helicobacter pylori, which is an important gastric pathogen. Original data for the proteome comes from UniProt, which was parsed by an in-house MATLAB proteome analysis software to catalogue protein name and amino acid sequence. Additional variables calculated include number of residues in protein, molecular weight, and nucleotide sequence of protein. Overall, this dataset should be useful as a guide for initiating studies on this important gastric pathogen.
DOI: 10.5281/zenodo.7087934
title: Post-Translational Site-selective Protein Backbone α-Deuteration

description: This folder TS_xyz contains all the TS structures from conformational sampling in .xyz format accompanying the paper "Post-Translational Site-selective Protein α-Deuteration: Protein Backbone Modification and Use as a Tool for Protein Mechanism" by Galan et al. <br> Two subfolders, indicated by the identity of the base used int the studies, with the following substructures, can be found: <br> |------ THTCD_deprotonation: all TSs from deprotonation of tetrahydrothiophene ring<br> | <br> 1_hydroxide_base --------|------ intramolecular deprotonation: all TSs from intramolecular deprotonation by sulfonium ylid<br> |<br> |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine<br> |<br> |------ sulfonium_ylid_deprotonation: all TSs from sulfonium ylid decomposition via cycloreversion |------ THTCD_deprotonation: lowest (and the only found) TS for deprotonation of tetrahydrothiophene ring <br> | <br> 2_dihydrogen_phosphate_base --------|<br> |<br> |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine<br>
description: Institute of High Performance Computing 1 Fusionopolis Way
DOI: 10.5281/zenodo.7087933
title: Post-Translational Site-selective Protein Backbone α-Deuteration

description: This folder TS_xyz contains all the TS structures from conformational sampling in .xyz format accompanying the paper "Post-Translational Site-selective Protein α-Deuteration: Protein Backbone Modification and Use as a Tool for Protein Mechanism" by Galan et al. <br> Two subfolders, indicated by the identity of the base used int the studies, with the following substructures, can be found: <br> |------ THTCD_deprotonation: all TSs from deprotonation of tetrahydrothiophene ring<br> | <br> 1_hydroxide_base --------|------ intramolecular deprotonation: all TSs from intramolecular deprotonation by sulfonium ylid<br> |<br> |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine<br> |<br> |------ sulfonium_ylid_deprotonation: all TSs from sulfonium ylid decomposition via cycloreversion |------ THTCD_deprotonation: lowest (and the only found) TS for deprotonation of tetrahydrothiophene ring <br> | <br> 2_dihydrogen_phosphate_base --------|<br> |<br> |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine<br>
description: Institute of High Performance Computing 1 Fusionopolis Way
DOI: 10.6084/m9.figshare.21137071
title: Proteome database of Helicobacter pylori phage KHP30

description: This work describes the proteome database of <em>Helicobacter pylori </em>phage KHP30. Original data for the proteome comes from UniProt, which was parsed by an in-house MATLAB proteome analysis software to catalogue protein name and amino acid sequence. Additional variables calculated include number of residues in protein, molecular weight, and nucleotide sequence of protein. Overall, this dataset should be useful as a guide for initiating studies on this important bacteriophage of <em>H. pylori</em>.
DOI: 10.6084/m9.figshare.21137071.v1
title: Proteome database of Helicobacter pylori phage KHP30

description: This work describes the proteome database of <em>Helicobacter pylori </em>phage KHP30. Original data for the proteome comes from UniProt, which was parsed by an in-house MATLAB proteome analysis software to catalogue protein name and amino acid sequence. Additional variables calculated include number of residues in protein, molecular weight, and nucleotide sequence of protein. Overall, this dataset should be useful as a guide for initiating studies on this important bacteriophage of <em>H. pylori</em>.
DOI: 10.5517/ccdc.csd.cc2cygg8
title: CCDC 2203060: Experimental Crystal Structure Determination

description: Related Article: Daniel Witthaut, Roland Fröhlich, Constantin G. Daniliuc, Hans J. Schäfer|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2cynjj
title: CCDC 2203248: Experimental Crystal Structure Determination

description: Related Article: P. Q. Nguyen, Roland Fröhlich, Constantin G. Daniliuc, Hans J. Schäfer|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2cynrr
title: CCDC 2203255: Experimental Crystal Structure Determination

description: Related Article: Jan Friese, Roland Fröhlich, Constantin G. Daniliuc, Hans J. Schäfer|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2cypyz
title: CCDC 2203292: Experimental Crystal Structure Determination

description: Related Article: Daniel Witthaut, Roland Fröhlich, Constantin G. Daniliuc, Hans J. Schäfer|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2cyrkn
title: CCDC 2203342: Experimental Crystal Structure Determination

description: Related Article: P. Hollah, Roland Fröhlich, Constantin G. Daniliuc, Hans J. Schäfer|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2cywv2
title: CCDC 2203475: Experimental Crystal Structure Determination

description: Related Article: Christian Reufer, Roland Fröhlich, Constantin G. Daniliuc, Hans J. Schäfer|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2cyx19
title: CCDC 2203481: Experimental Crystal Structure Determination

description: Related Article: P. Q. Nguyen, Roland Fröhlich, Constantin G. Daniliuc, Hans J. Schäfer 
|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.6473595
title: Dual Ligand Enabled Nondirected C–H Chalcogenation of Arenes and Heteroarenes

description: This folder /final_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Dual Ligand Enabled Nondirected C–H Chalcogenation of Arenes and Heteroarenes" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...
DOI: 10.5281/zenodo.5970169
title: Dual Ligand Enabled Nondirected C–H Chalcogenation of Arenes and Heteroarenes

description: This folder /final_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Dual Ligand Enabled Nondirected C–H Chalcogenation of Arenes and Heteroarenes" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...
DOI: 10.5281/zenodo.6789750
title: Atroposelective Access to 1,3-Oxazepine-Containing Bridged Biaryls via Carbene-Catalyzed Desymmetrization of Imines

description: This folder /DFT_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Atroposelective Access to 1,3-Oxazepine-Containing Bridged Biaryls via Carbene-Catalyzed Desymmetrization of Imines" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ... This folder contains the following sub-folders: - /irc_movies/ contains movies of the IRC analyses for the rotational barrier TSs; - /reaction/ contains the DFT-optimized conformers of azolium intermediate and the TSs for the enantio-determining step; - /rotation/ contains the conformers of structure 5 and the TSs for the enantiomerization.
DOI: 10.5281/zenodo.6789749
title: Atroposelective Access to 1,3-Oxazepine-Containing Bridged Biaryls via Carbene-Catalyzed Desymmetrization of Imines

description: This folder /DFT_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Atroposelective Access to 1,3-Oxazepine-Containing Bridged Biaryls via Carbene-Catalyzed Desymmetrization of Imines" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ... This folder contains the following sub-folders: - /irc_movies/ contains movies of the IRC analyses for the rotational barrier TSs; - /reaction/ contains the DFT-optimized conformers of azolium intermediate and the TSs for the enantio-determining step; - /rotation/ contains the conformers of structure 5 and the TSs for the enantiomerization.
DOI: 10.6084/m9.figshare.21137105.v1
title: Additional file 1 of Bioinformatics analysis reveals the potential target of rosiglitazone as an antiangiogenic agent for breast cancer therapy

description: Additional file 1: Supplementary Table 1. Direct target proteins (DTPs) and indirect target proteins (ITPs) of RGZ were analyzed using STITCH and STRING. Supplementary Table 2. Breast cancer angiogenesis regulatory genes. Supplementary Table 3. Targets of RGZ against breast cancer (BC) angiogenesis. Supplementary Table 4. MethSurv prognostic value of a single CpG from the FABP4, ADIPOQ, PPARG, PPARGC1A, CD36, and CREBBP in breast cancer.
DOI: 10.6084/m9.figshare.21137105
title: Additional file 1 of Bioinformatics analysis reveals the potential target of rosiglitazone as an antiangiogenic agent for breast cancer therapy

description: Additional file 1: Supplementary Table 1. Direct target proteins (DTPs) and indirect target proteins (ITPs) of RGZ were analyzed using STITCH and STRING. Supplementary Table 2. Breast cancer angiogenesis regulatory genes. Supplementary Table 3. Targets of RGZ against breast cancer (BC) angiogenesis. Supplementary Table 4. MethSurv prognostic value of a single CpG from the FABP4, ADIPOQ, PPARG, PPARGC1A, CD36, and CREBBP in breast cancer.
DOI: 10.34740/kaggle/dsv/4214195
title: Russian Invasion of Ukraine
DOI: 10.5281/zenodo.5728677
title: aaa

description: aaa
DOI: 10.5281/zenodo.7086007
title: aaa

description: aaa