cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cczvtk5
title: CCDC 919508: Experimental Crystal Structure Determination

description: Related Article: Christian Kleeberg, Corinna Borner|2013|Eur.J.Inorg.Chem.|2013|2799|doi:10.1002/ejic.201300119
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/cczvt2p
title: CCDC 919493: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvt3q
title: CCDC 919494: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvt0m
title: CCDC 919491: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvt1n
title: CCDC 919492: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvsyj
title: CCDC 919489: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvszk
title: CCDC 919490: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvsxh
title: CCDC 919488: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvsvf
title: CCDC 919486: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvswg
title: CCDC 919487: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvssc
title: CCDC 919484: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvstd
title: CCDC 919485: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/cczvsrb
title: CCDC 919483: Experimental Crystal Structure Determination

description: Related Article: Xiu-Li Wang, Jian Luan, Fang-Fang Sui, Hong-Yan Lin, Guo-Cheng Liu, and Chuang Xu|2013|Cryst.Growth Des.|13|3561|doi:10.1021/cg400538c
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/ccvsljq
title: CCDC 798204: Experimental Crystal Structure Determination

description: Related Article: V.V.Avdeeva, A.E.Dziova, I.N.Polyakova, L.V.Goeva, E.A.Malinina, N.T.Kuznetsov|2011|Dok.Chem.|437|79|doi:10.1134/S001250081104001X
description: Related Article: I.N.Polyakova|2012|Kristallografiya|57|799|
description: Related Article: V.V.Avdeeva, A.E.Dziova, I.N.Polyakova, L.V.Goeva, E.A.Malinina, N.T.Kuznetsov|2011|Dokl.Akad.Nauk SSSR|437|488|
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/cczvtsd
title: CCDC 919515: Experimental Crystal Structure Determination

description: Related Article: Le Du, Peng Cao, Junwei Xing, Yazhou Lou, Liyin Jiang, Liangchun Li, Jian Liao|2013|Angew.Chem.,Int.Ed.|52|4207|doi:10.1002/anie.201209485
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/cczvwxl
title: CCDC 919581: Experimental Crystal Structure Determination

description: Related Article: Angelica Vlad,Mirela-Fernanda Zaltariov,Sergiu Shova,Ghenadie Novitchi,Cristian-Dragos Varganici,Cyrille Train,Maria Cazacu|2013|CrystEngComm|15|5368|doi:10.1039/C3CE40506K
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: 10.26275/mwdy-ycay
title: Ultra-high resolution multi-modal imaging dataset of postmortem cat spine-MRI-CT-DTI

description: High resolution imaging of lumbosacral spine for model simulations to optimize SCS for lower urinary tract control
description: Ex-vivo imaging data of the cat cervical, thoracic, and lumbosacral spinal columns using magnetic resonance imaging (MRI) computed tomography (CT) and diffusion tensor imaging (DTI) on 11.7T and 9.4T scanners
DOI: 10.6084/m9.figshare.30325243
title: Datasets associated with “RTSEvo v1.0: A Retrogressive Thaw Slump Evolution Model” submited to Geoscientific Model Development

description: This dataset provides the input data and model simulation results for the three experiments presented in our manuscript, "RTSEvo v1.0: A Retrogressive Thaw Slump Evolution Model," submitted to Geoscientific Model Development. The data supports the calibration and validation of a novel dynamic model for simulating the spatiotemporal evolution of retrogressive thaw slumps (RTS).The data is organized into three folders corresponding to the experiments described in the paper:Experiment 1 – Areal demand forecasting<b>Purpose:</b> To test the Holt's linear trend model for forecasting total regional RTS area.<b>Contents:</b>Observed total annual RTS area for the Beiluhe Basin (2016–2020).Forecasted total RTS area for 2021 and 2022.Experiment 2 – Base occurrence probability mapping<b>Purpose:</b> To evaluate the machine learning models (Random Forest and Logistic Regression) used to map the baseline probability of RTS occurrence.<b>Contents:</b>Training and testing datasets from 2016–2020.Input feature layers (e.g., topography, climate, geology, permafrost).Predicted RTS occurrence probability maps for 2020, 2021, and 2022.Experiment 3 – Full evolution model simulation<b>Purpose:</b> To test the performance of the full, calibrated RTSEvo model in simulating RTS distributions for subsequent years.<b>Contents:</b>Model calibration data using the 2020 RTS map as a reference.Final simulated RTS distribution maps for 2021 and 2022 from both the LR-EM and RF-EM versions of the model.Corresponding model evaluation metrics (FoM, Kappa, F1 Score, Moran’s I).All spatial datasets are provided in GeoTIFF (.tif) format at a 10-meter spatial resolution. The coordinate reference system for all layers is WGS 84 / UTM Zone 45N.<br>
DOI: 10.6084/m9.figshare.30325243.v1
title: Datasets associated with “RTSEvo v1.0: A Retrogressive Thaw Slump Evolution Model” submited to Geoscientific Model Development

description: This dataset provides the input data and model simulation results for the three experiments presented in our manuscript, "RTSEvo v1.0: A Retrogressive Thaw Slump Evolution Model," submitted to Geoscientific Model Development. The data supports the calibration and validation of a novel dynamic model for simulating the spatiotemporal evolution of retrogressive thaw slumps (RTS).The data is organized into three folders corresponding to the experiments described in the paper:Experiment 1 – Areal demand forecasting<b>Purpose:</b> To test the Holt's linear trend model for forecasting total regional RTS area.<b>Contents:</b>Observed total annual RTS area for the Beiluhe Basin (2016–2020).Forecasted total RTS area for 2021 and 2022.Experiment 2 – Base occurrence probability mapping<b>Purpose:</b> To evaluate the machine learning models (Random Forest and Logistic Regression) used to map the baseline probability of RTS occurrence.<b>Contents:</b>Training and testing datasets from 2016–2020.Input feature layers (e.g., topography, climate, geology, permafrost).Predicted RTS occurrence probability maps for 2020, 2021, and 2022.Experiment 3 – Full evolution model simulation<b>Purpose:</b> To test the performance of the full, calibrated RTSEvo model in simulating RTS distributions for subsequent years.<b>Contents:</b>Model calibration data using the 2020 RTS map as a reference.Final simulated RTS distribution maps for 2021 and 2022 from both the LR-EM and RF-EM versions of the model.Corresponding model evaluation metrics (FoM, Kappa, F1 Score, Moran’s I).All spatial datasets are provided in GeoTIFF (.tif) format at a 10-meter spatial resolution. The coordinate reference system for all layers is WGS 84 / UTM Zone 45N.<br>
DOI: 10.5281/zenodo.17303784
title: GenSPARC: Generalized Structure- and Property-Aware Representations of Language Models for Compound-Protein Interaction Prediction

description: This dataset was used in the paper titled "GenSPARC: Generalized Structure- and Property-Aware Representations of Language Models for Compound-Protein Interaction Prediction" (link:  https://www.researchsquare.com/article/rs-6326235/v1  ).

For detailed descriptions, please refer to the README in the GitHub repository. https://github.com/pfnet-research/GenSPARC/blob/master/README.md
DOI: 10.5281/zenodo.17303785
title: GenSPARC: Generalized Structure- and Property-Aware Representations of Language Models for Compound-Protein Interaction Prediction

description: This dataset was used in the paper titled "GenSPARC: Generalized Structure- and Property-Aware Representations of Language Models for Compound-Protein Interaction Prediction" (link:  https://www.researchsquare.com/article/rs-6326235/v1  ).

For detailed descriptions, please refer to the README in the GitHub repository. https://github.com/pfnet-research/GenSPARC/blob/master/README.md
DOI: 10.5281/zenodo.17307947
title: Validation of a Macrophage Polarization-related Gene Signature-based Risk Model for Colorectal Cancer

description: Macrophage polarization significantly influences colorectal cancer (CRC) progression, yet prognostic models based on macrophage polarization-related genes (MPRGs) remain scarce. Utilizing TCGA and GEO databases, we established a 5-MPRG prognostic model through bioinformatics analysis. The model demonstrated significant differences in immune cell infiltration between high- and low-risk groups, with elevated Tregs, M0 and M2 macrophages in high-risk patients. Tumor microenvironment analysis revealed correlations between risk scores and immune checkpoint molecules, suggesting immunosuppressed TME contributes to poor prognosis. Drug sensitivity analysis identified differential responses between risk groups, with high-risk patients sensitive to 10 drugs (e.g., erlotinib) and low-risk patients to 22 drugs (e.g., dasatinib). Single-cell sequencing and immunohistochemistry validated TIMP1's elevated expression in CRC and its correlation with M2 macrophage markers (CD206, CD163). This study provides a robust prognostic tool for CRC while elucidating TIMP1's novel role in macrophage polarization and immunotherapy response.
DOI: 10.5281/zenodo.17307948
title: Validation of a Macrophage Polarization-related Gene Signature-based Risk Model for Colorectal Cancer

description: Macrophage polarization significantly influences colorectal cancer (CRC) progression, yet prognostic models based on macrophage polarization-related genes (MPRGs) remain scarce. Utilizing TCGA and GEO databases, we established a 5-MPRG prognostic model through bioinformatics analysis. The model demonstrated significant differences in immune cell infiltration between high- and low-risk groups, with elevated Tregs, M0 and M2 macrophages in high-risk patients. Tumor microenvironment analysis revealed correlations between risk scores and immune checkpoint molecules, suggesting immunosuppressed TME contributes to poor prognosis. Drug sensitivity analysis identified differential responses between risk groups, with high-risk patients sensitive to 10 drugs (e.g., erlotinib) and low-risk patients to 22 drugs (e.g., dasatinib). Single-cell sequencing and immunohistochemistry validated TIMP1's elevated expression in CRC and its correlation with M2 macrophage markers (CD206, CD163). This study provides a robust prognostic tool for CRC while elucidating TIMP1's novel role in macrophage polarization and immunotherapy response.
DOI: 10.5517/ccryxbx
title: CCDC 713940: Experimental Crystal Structure Determination

description: Related Article: Marek Pietraszkiewicz, Oksana Pietraszkiewicz, Jerzy Karpiuk, Alina Majka, Grzegorz Dutkiewicz, Teresa Borowiak, Anna M. Kaczmarek, Rik Van Deun|2016|J.Lumin.|170|411|doi:10.1016/j.jlumin.2015.10.033
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/ccryx9w
title: CCDC 713939: Experimental Crystal Structure Determination

description: Related Article: Marek Pietraszkiewicz, Oksana Pietraszkiewicz, Jerzy Karpiuk, Alina Majka, Grzegorz Dutkiewicz, Teresa Borowiak, Anna M. Kaczmarek, Rik Van Deun|2016|J.Lumin.|170|411|doi:10.1016/j.jlumin.2015.10.033
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/ccvxzf4
title: CCDC 802417: Experimental Crystal Structure Determination

description: Related Article: Hong Zhou, Min Yu, Guang-Xiang Liu|2016|Inorg.Chim.Acta|439|130|doi:10.1016/j.ica.2015.10.016
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/ccvxzd3
title: CCDC 802416: Experimental Crystal Structure Determination

description: Related Article: Hong Zhou, Min Yu, Guang-Xiang Liu|2016|Inorg.Chim.Acta|439|130|doi:10.1016/j.ica.2015.10.016
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/ccwjnxy
title: CCDC 820381: Experimental Crystal Structure Determination

description: Related Article: Tuğba Ak Aycan, Hümeyra Paşaoğlu, Gökhan Kaştaş|2016|J.Mol.Struct.|1105|238|doi:10.1016/j.molstruc.2015.10.019
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/ccwxw8x
title: CCDC 832110: Experimental Crystal Structure Determination

description: Related Article: R. Soria-Martínez, R. Mendoza-Meroño, S. García-Granda|2016|J.Mol.Struct.|1105|322|doi:10.1016/j.molstruc.2015.10.020
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/ccxfbwj
title: CCDC 846978: Experimental Crystal Structure Determination

description: Related Article: Zhen-Ming Zhang, Fu-Jun Yin, Gui Zhao, Li-Ping Wang, Hong Zhao|2014|Asian J.Chem.|26|814|doi:10.14233/ajchem.2014.15613
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/ccy3xc9
title: CCDC 867701: Experimental Crystal Structure Determination

description: Related Article: Maria Książek, Joachim Kusz, Agata Białońska, Robert Bronisz, Marek Weselski|2015|Dalton Trans.|44|18563|doi:10.1039/C5DT03249K
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/ccy3x97
title: CCDC 867699: Experimental Crystal Structure Determination

description: Related Article: Maria Książek, Joachim Kusz, Agata Białońska, Robert Bronisz, Marek Weselski|2015|Dalton Trans.|44|18563|doi:10.1039/C5DT03249K
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.