cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1ys4mh
title: CCDC 1810667: Experimental Crystal Structure Determination

description: Related Article: Katharina Heintz, Helmar Görls, Wolfgang Imhof |2018|J.Chem.Sci.(Bangalore,India)|130|67|doi:10.1007/s12039-018-1475-7
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.cc1qcdr7
title: CCDC 1589889: Experimental Crystal Structure Determination

description: Related Article: Helen R. Sharpe, Ana M. Geer, Laurence J. Taylor, Benjamin M. Gridley, Toby J. Blundell, Alexander J. Blake, E. Stephen Davies, William Lewis, Jonathan McMaster, David Robinson, Deborah L. Kays|2018|Nat.Commun.|9|3757|doi:10.1038/s41467-018-06242-w
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.cc1ys3ys
title: CCDC 1810646: Experimental Crystal Structure Determination

description: Related Article: Ravil I. Khusnutdinov, Rishat I. Aminov, Tatyana M. Egorova, Ekaterina S. Mescheryakova,  Leonard M. Khalilov, Usein M. Dzhemilev|2018|Chem. Sel.|3|9600|doi:10.1002/slct.201801652
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.cc1qcds8
title: CCDC 1589890: Experimental Crystal Structure Determination

description: Related Article: Helen R. Sharpe, Ana M. Geer, Laurence J. Taylor, Benjamin M. Gridley, Toby J. Blundell, Alexander J. Blake, E. Stephen Davies, William Lewis, Jonathan McMaster, David Robinson, Deborah L. Kays|2018|Nat.Commun.|9|3757|doi:10.1038/s41467-018-06242-w
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.cc1qcdt9
title: CCDC 1589891: Experimental Crystal Structure Determination

description: Related Article: Helen R. Sharpe, Ana M. Geer, Laurence J. Taylor, Benjamin M. Gridley, Toby J. Blundell, Alexander J. Blake, E. Stephen Davies, William Lewis, Jonathan McMaster, David Robinson, Deborah L. Kays|2018|Nat.Commun.|9|3757|doi:10.1038/s41467-018-06242-w
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.cc1qcdvb
title: CCDC 1589892: Experimental Crystal Structure Determination

description: Related Article: Helen R. Sharpe, Ana M. Geer, Laurence J. Taylor, Benjamin M. Gridley, Toby J. Blundell, Alexander J. Blake, E. Stephen Davies, William Lewis, Jonathan McMaster, David Robinson, Deborah L. Kays|2018|Nat.Commun.|9|3757|doi:10.1038/s41467-018-06242-w
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.cc1qcdwc
title: CCDC 1589893: Experimental Crystal Structure Determination

description: Related Article: Helen R. Sharpe, Ana M. Geer, Laurence J. Taylor, Benjamin M. Gridley, Toby J. Blundell, Alexander J. Blake, E. Stephen Davies, William Lewis, Jonathan McMaster, David Robinson, Deborah L. Kays|2018|Nat.Commun.|9|3757|doi:10.1038/s41467-018-06242-w
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.cc1ys4vq
title: CCDC 1810674: Experimental Crystal Structure Determination

description: Related Article: Hauke C. Schmidt,  Xingwei Guo,  Pascal U. Richard,  Markus Neuburger,  Cornelia G. Palivan,  Oliver S. Wenger|2018|Angew.Chem.,Int.Ed.|57|11688|doi:10.1002/anie.201806549
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.cc1ys4zv
title: CCDC 1810678: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys50x
title: CCDC 1810679: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.17437169
title: An Integrated Multi-Scale Computational Framework for the Precise Localization of Infection-Induced Epileptic Foci

description: This paper introduces a multi-scale computational framework for the precise localization of infection-induced epileptic foci. Integrating neurobiology, biochemistry, neuroengineering, and pharmacology, it fuses hybrid CNN-LSTM models for EEG analysis and U-Net for MRI segmentation with mechanistic models based on reaction-diffusion kinetics and wave propagation. A Bayesian inference engine enables probabilistic estimation of focal parameters from multi-modal data, supported by explicit posterior and likelihood formulations. The framework includes a pharmacological sub-model for therapeutic simulation and is validated through an *in silico* proof-of-concept with fully reproducible Python code. Sensitivity analysis using Sobol indices quantifies parameter impacts, while preprocessing, robustness testing, and regulatory compliance ensure clinical translatability. Achieving spatial localization error of 1.2 mm and AUC of 0.96, the framework significantly outperforms existing methods and paves the way for patient-specific interventions in infection-related epileptogenesis, advancing precision neurology.
DOI: 10.5281/zenodo.17437855
title: An Integrated Multi-Scale Computational Framework for the Precise Localization of Infection-Induced Epileptic Foci

description: This paper introduces a multi-scale computational framework for the precise localization of infection-induced epileptic foci. Integrating neurobiology, biochemistry, neuroengineering, and pharmacology, it fuses hybrid CNN-LSTM models for EEG analysis and U-Net for MRI segmentation with mechanistic models based on reaction-diffusion kinetics and wave propagation. A Bayesian inference engine enables probabilistic estimation of focal parameters from multi-modal data, supported by explicit posterior and likelihood formulations. The framework includes a pharmacological sub-model for therapeutic simulation and is validated through an *in silico* proof-of-concept with fully reproducible Python code. Sensitivity analysis using Sobol indices quantifies parameter impacts, while preprocessing, robustness testing, and regulatory compliance ensure clinical translatability. Achieving spatial localization error of 1.2 mm and AUC of 0.96, the framework significantly outperforms existing methods and paves the way for patient-specific interventions in infection-related epileptogenesis, advancing precision neurology.
DOI: 10.5517/ccdc.csd.cc1ys51y
title: CCDC 1810680: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys52z
title: CCDC 1810681: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys530
title: CCDC 1810682: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys541
title: CCDC 1810683: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys552
title: CCDC 1810684: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys563
title: CCDC 1810685: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys574
title: CCDC 1810686: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys585
title: CCDC 1810687: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1ys596
title: CCDC 1810688: Experimental Crystal Structure Determination

description: Related Article: Arie van der Lee, Gilles H. Roche, Guillaume Wantz, Joël J. E. Moreau, Olivier J. Dautel, Jean-Sébastien Filhol|2018|Chemical Science|9|3948|doi:10.1039/C8SC00159F
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.cc1q5v7z
title: CCDC 1584541: Experimental Crystal Structure Determination

description: Related Article: Wei-Chao Chen, Si-Tong Wu, Xin-Long Wang, Chao Qin, Zhong-Min Su, Kui-Zhan Shao, En-Bo Wang|2018|Dalton Trans.|47|1393|doi:10.1039/C7DT04409G
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.cc1qcdyf
title: CCDC 1589895: Experimental Crystal Structure Determination

description: Related Article: Helen R. Sharpe, Ana M. Geer, Laurence J. Taylor, Benjamin M. Gridley, Toby J. Blundell, Alexander J. Blake, E. Stephen Davies, William Lewis, Jonathan McMaster, David Robinson, Deborah L. Kays|2018|Nat.Commun.|9|3757|doi:10.1038/s41467-018-06242-w
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.cc1q5v80
title: CCDC 1584542: Experimental Crystal Structure Determination

description: Related Article: Wei-Chao Chen, Si-Tong Wu, Xin-Long Wang, Chao Qin, Zhong-Min Su, Kui-Zhan Shao, En-Bo Wang|2018|Dalton Trans.|47|1393|doi:10.1039/C7DT04409G
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.cc1qcdxd
title: CCDC 1589894: Experimental Crystal Structure Determination

description: Related Article: Helen R. Sharpe, Ana M. Geer, Laurence J. Taylor, Benjamin M. Gridley, Toby J. Blundell, Alexander J. Blake, E. Stephen Davies, William Lewis, Jonathan McMaster, David Robinson, Deborah L. Kays|2018|Nat.Commun.|9|3757|doi:10.1038/s41467-018-06242-w
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.cc1ys5b7
title: CCDC 1810689: Experimental Crystal Structure Determination

description: Related Article: Júlia Mayans, Mercè Font-Bardia, Albert Escuer|2018|Inorg.Chem.|57|926|doi:10.1021/acs.inorgchem.7b03125
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.cc1qcm2s
title: CCDC 1590085: Experimental Crystal Structure Determination

description: Related Article: Richard C. Knighton,  Jack Emerson‐King,  Jonathan P. Rourke,  C. André Ohlin,  Adrian B. Chaplin|2018|Chem.-Eur.J.|24|4927|doi:10.1002/chem.201705990 
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.cc1ys5c8
title: CCDC 1810690: Experimental Crystal Structure Determination

description: Related Article: Júlia Mayans, Mercè Font-Bardia, Albert Escuer|2018|Inorg.Chem.|57|926|doi:10.1021/acs.inorgchem.7b03125
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.cc1qcm3t
title: CCDC 1590086: Experimental Crystal Structure Determination

description: Related Article: Richard C. Knighton,  Jack Emerson‐King,  Jonathan P. Rourke,  C. André Ohlin,  Adrian B. Chaplin|2018|Chem.-Eur.J.|24|4927|doi:10.1002/chem.201705990 
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.cc1qcm4v
title: CCDC 1590087: Experimental Crystal Structure Determination

description: Related Article: Richard C. Knighton,  Jack Emerson‐King,  Jonathan P. Rourke,  C. André Ohlin,  Adrian B. Chaplin|2018|Chem.-Eur.J.|24|4927|doi:10.1002/chem.201705990 
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.cc1qcm5w
title: CCDC 1590088: Experimental Crystal Structure Determination

description: Related Article: Richard C. Knighton,  Jack Emerson‐King,  Jonathan P. Rourke,  C. André Ohlin,  Adrian B. Chaplin|2018|Chem.-Eur.J.|24|4927|doi:10.1002/chem.201705990 
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.cc1qcm6x
title: CCDC 1590089: Experimental Crystal Structure Determination

description: Related Article: Richard C. Knighton,  Jack Emerson‐King,  Jonathan P. Rourke,  C. André Ohlin,  Adrian B. Chaplin|2018|Chem.-Eur.J.|24|4927|doi:10.1002/chem.201705990 
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.cc1qcm7y
title: CCDC 1590090: Experimental Crystal Structure Determination

description: Related Article: Richard C. Knighton,  Jack Emerson‐King,  Jonathan P. Rourke,  C. André Ohlin,  Adrian B. Chaplin|2018|Chem.-Eur.J.|24|4927|doi:10.1002/chem.201705990 
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.cc1qcm8z
title: CCDC 1590091: Experimental Crystal Structure Determination

description: Related Article: Richard C. Knighton,  Jack Emerson‐King,  Jonathan P. Rourke,  C. André Ohlin,  Adrian B. Chaplin|2018|Chem.-Eur.J.|24|4927|doi:10.1002/chem.201705990 
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.