cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2gw9wk
title: CCDC 2290369: Experimental Crystal Structure Determination

description: Related Article: Maria Obieta, Garazi Urgoitia, María Teresa Herrero, Raul SanMartin|2024|Cat.Sci.Tech.|14|478|doi:10.1039/D3CY01429K
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.cc2gw9zn
title: CCDC 2290372: Experimental Crystal Structure Determination

description: Related Article: Maria Obieta, Garazi Urgoitia, María Teresa Herrero, Raul SanMartin|2024|Cat.Sci.Tech.|14|478|doi:10.1039/D3CY01429K
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.cc2gy7b0
title: CCDC 2292212: Experimental Crystal Structure Determination

description: Related Article: Zi-Yue Chen, Xi-Rui Wang, Ke-Lan Xu, Pan Hu, You-Ping Tian, Hui-Juan Wang, Ying Zhou, Xiong-Li Liu|2024|New J.Chem.|48|1688|doi:10.1039/D3NJ05076A
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.cc2gygmj
title: CCDC 2292438: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygnk
title: CCDC 2292439: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygpl
title: CCDC 2292440: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygqm
title: CCDC 2292441: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygrn
title: CCDC 2292442: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygsp
title: CCDC 2292443: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygtq
title: CCDC 2292444: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygvr
title: CCDC 2292445: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2gygws
title: CCDC 2292446: Experimental Crystal Structure Determination

description: Related Article: Tianze Li, Min Lv, Houpeng Wen, Hui Xu|2023|J.Agric.Food Chem.|71|17036|doi:10.1021/acs.jafc.3c06409
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.cc2h1d65
title: CCDC 2295246: Experimental Crystal Structure Determination

description: Related Article: Le Wang, Yong-Shuang Li, Meidi Wang, Zhuo-Hao Wu, Ya-Pan Wu, Yu Cao, Xue-Qian Wu, Dong-Sheng Li|2024|New J.Chem.|48|1495|doi:10.1039/D3NJ05053J
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.25040975
title: <b>Raw data associated with astrocyte-derived lactate aggravates the brain injury of ischemic stroke by promoting the formation of protein lactylation</b>

description: The roles and mechanisms of accumulated brain lactate at the ischemia stage in regulating brain injury of ischemic stroke remains unclear. Here, we found that accumulated lactate at the ischemia stage aggravates brain injury by inducing neuronal death and A1 astrocytes. The detrimental role was ascribed to the increased lactate-derived protein lysine lactylation (Kla) that mainly located in neurons because pharmacological inhibition of lactate production or blocking the lactate shuttle to neurons showed markedly decreased protein Kla levels in the ischemic brains, and conditionally inhibited lactate production in astrocytes also showed obviously decreased protein Kla level and cerebral infarction volume. Furthermore, blocking the protein Kla formation significantly alleviates the brain injury of cerebral ischemia with a reduction in the protein Kla level. Our findings highlight a novel role and mechanism for the accumulated brain lactate content that has potential as a therapeutic target for the treatment of ischemic stroke.
DOI: 10.6084/m9.figshare.25040975.v1
title: <b>Raw data associated with astrocyte-derived lactate aggravates the brain injury of ischemic stroke by promoting the formation of protein lactylation</b>

description: The roles and mechanisms of accumulated brain lactate at the ischemia stage in regulating brain injury of ischemic stroke remains unclear. Here, we found that accumulated lactate at the ischemia stage aggravates brain injury by inducing neuronal death and A1 astrocytes. The detrimental role was ascribed to the increased lactate-derived protein lysine lactylation (Kla) that mainly located in neurons because pharmacological inhibition of lactate production or blocking the lactate shuttle to neurons showed markedly decreased protein Kla levels in the ischemic brains, and conditionally inhibited lactate production in astrocytes also showed obviously decreased protein Kla level and cerebral infarction volume. Furthermore, blocking the protein Kla formation significantly alleviates the brain injury of cerebral ischemia with a reduction in the protein Kla level. Our findings highlight a novel role and mechanism for the accumulated brain lactate content that has potential as a therapeutic target for the treatment of ischemic stroke.
DOI: 10.6084/m9.figshare.24921831
title: Cell Decoder demo data

description: This this the demo data for Cell Decoder, including a train dataset and a test dataset which come from public human bone datasets. Mouse and human PPI data, These data come from public STRING datasets. Pathway information of human and mouse from REACTOME.
DOI: 10.6084/m9.figshare.24921831.v3
title: Cell Decoder demo data

description: This this the demo data for Cell Decoder, including a train dataset and a test dataset which come from public human bone datasets. Mouse and human PPI data, These data come from public STRING datasets. Pathway information of human and mouse from REACTOME.
DOI: 10.6084/m9.figshare.24921831.v2
title: Cell GraphNet demo data

description: This this the demo data for Cell GraphNet (https://github.com/PHOENIXcenter/CellGraphNet/tree/main/test), including a train dataset and a test dataset which come from public human bone datasets. Mouse and human PPI data, These data come from public STRING datasets. Pathway information of human and mouse from REACTOME.
DOI: 10.5281/zenodo.10553489
title: Binding affinities of chalcones, flavonols, sterols, sapogenins and carbazoles downloaded from PubChem on antimalaria targets
title: In silico antimalarial activity of chalcones, flavonols, sterois, sapogenins and carbazoles obtained from PubChem

description: Malaria remains a persistent health challenge in Africa, particularly in Nigeria, where it accounts for the highest mortality rates. The increasing resistance of Plasmodium parasites to conventional antimalarial drugs necessitates the exploration of novel therapeutic agents. This study focuses on the in silico screening of 938 chalcones, 817 flavonoids, 622 sterols, 815 sapogenins, and 1725 carbazoles sourced from the PubChem database (https://pubchem.ncbi.nlm.nih.gov/). Target proteins, including Plasmepsin IV from P. falciparum in complex with pepstatin A(1LS5), plasmepsin II from Plasmodium falciparum (3F9Q), histo-aspartic protease (HAP) from Plasmodium falciparum (3QVI), Plasmodium falciparum dihydroorotate dehydrogenase (6GJG), Falcipain-2 (3BPF), Falcipain-3 (3BPM), and plasmodium falciparum lactate dehydrogenase (1CET) were obtained from the Protein Data Bank (http://www.rcsb.org/pdb/home/home.do). Molecular docking simulations were performed using Autodock Vina (https://vina.scripps.edu/) to evaluate the binding affinities of the ligands with each target protein. Molecular and pharmacokinetic properties of the ligands were assessed using resources from Molinspiration (https://www.molinspiration.com/cgi-bin/properties) and pkcsm (http://biosig.unimelb.edu.au/pkcsm/prediction) websites, respectively. The results, including binding affinities and biological properties, are presented in tabular form. This study lays the foundation for identifying potential antimalarial compounds through computational methodologies.
DOI: 10.5281/zenodo.10553490
title: Binding affinities of chalcones, flavonols, sterols, sapogenins and carbazoles downloaded from PubChem on antimalaria targets
title: In silico antimalarial activity of chalcones, flavonols, sterois, sapogenins and carbazoles obtained from PubChem

description: Malaria remains a persistent health challenge in Africa, particularly in Nigeria, where it accounts for the highest mortality rates. The increasing resistance of Plasmodium parasites to conventional antimalarial drugs necessitates the exploration of novel therapeutic agents. This study focuses on the in silico screening of 938 chalcones, 817 flavonoids, 622 sterols, 815 sapogenins, and 1725 carbazoles sourced from the PubChem database (https://pubchem.ncbi.nlm.nih.gov/). Target proteins, including Plasmepsin IV from P. falciparum in complex with pepstatin A(1LS5), plasmepsin II from Plasmodium falciparum (3F9Q), histo-aspartic protease (HAP) from Plasmodium falciparum (3QVI), Plasmodium falciparum dihydroorotate dehydrogenase (6GJG), Falcipain-2 (3BPF), Falcipain-3 (3BPM), and plasmodium falciparum lactate dehydrogenase (1CET) were obtained from the Protein Data Bank (http://www.rcsb.org/pdb/home/home.do). Molecular docking simulations were performed using Autodock Vina (https://vina.scripps.edu/) to evaluate the binding affinities of the ligands with each target protein. Molecular and pharmacokinetic properties of the ligands were assessed using resources from Molinspiration (https://www.molinspiration.com/cgi-bin/properties) and pkcsm (http://biosig.unimelb.edu.au/pkcsm/prediction) websites, respectively. The results, including binding affinities and biological properties, are presented in tabular form. This study lays the foundation for identifying potential antimalarial compounds through computational methodologies.
DOI: 10.17909/z936-tm54
title: Panchromatic Hubble Andromeda Treasury Catalog of High Mass Stars (PHATHIGHMASS)

description: The team provides a list of 42,107 main-sequence massive star candidates in M31 from the Panchromatic Hubble Andromeda Treasury, along with stellar and line-of-sight extinction estimates from the Bayesian Extinction and Stellar Tool (BEAST; Gordon et al. 2016). The BEAST is an open-source, open-development tool designed to simultaneously fit stellar SEDs and dust extinction of resolved stellar populations using multi-band photometry. These sources were initially selected based on their initial mass estimates from the BEAST (M > 8 Msun). The team removed potential contamination from misfit asymptotic giant branch stars, foreground sources, and duplicate fits using a series of quality cuts detailed in Lindberg et al. (2024).
DOI: 10.5281/zenodo.10548504
title: OmicsPhar Extra Data Repository

description: Please visit https://github.com/mugpeng/OmicsPharDB for more details.

OmicsPhar_Front_Input_0122: Input data for full version running.

OmicsPharBackend_240122: the raw data, scripts, and backend preprocessing can be downloaded.
DOI: 10.5281/zenodo.10548505
title: OmicsPhar Extra Data Repository

description: Please visit https://github.com/mugpeng/OmicsPharDB for more details.

OmicsPhar_Front_Input_0122.rar: Input data for full version running.
DOI: 10.5281/zenodo.10553615
title: OmicsPhar Extra Data Repository

description: Please visit https://github.com/mugpeng/OmicsPharDB for more details.

OmicsPhar_Front_Input_0122: Input data for full version running.

OmicsPharBackend_240122: the raw data, scripts, and backend preprocessing can be downloaded.
DOI: 10.6084/m9.figshare.25044404
title: Lateral Stiffening Design Simulation Data

description: This structural stress and deformation analysis shows the effects of an unevenly distributed load on a box shape with and without stiffened lateral structure when either the middle portion of the box is supported by a fixed support or both ends are.Furthermore, various ways for designing lateral plate stiffening techniques for ship's longitudinal strength improvement were also tested.Software used for simulation; ANSYS Version 2024 R1.Statics Structural Analysis
DOI: 10.6084/m9.figshare.25044404.v1
title: Lateral Stiffening Design Simulation Data

description: This structural stress and deformation analysis shows the effects of an unevenly distributed load on a box shape with and without stiffened lateral structure when either the middle portion of the box is supported by a fixed support or both ends are.Furthermore, various ways for designing lateral plate stiffening techniques for ship's longitudinal strength improvement were also tested.Software used for simulation; ANSYS Version 2024 R1.Statics Structural Analysis
DOI: 10.5281/zenodo.10548191
title: lut-224
DOI: 10.5281/zenodo.10548192
title: lut-224
DOI: 10.5517/ccdc.csd.cc2h5qjy
title: CCDC 2299410: Experimental Crystal Structure Determination

description: Related Article: T. K. S. Fayaz, Hemanth Kumar Chanduluru, Puja Lal, Animesh Ghosh, Vladimir Chernyshev, Palash Sanphui|2024|CrystEngComm|26|517|doi:10.1039/D3CE01071F
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.cc2h6nq3
title: CCDC 2300315: Experimental Crystal Structure Determination

description: Related Article: T. K. S. Fayaz, Hemanth Kumar Chanduluru, Puja Lal, Animesh Ghosh, Vladimir Chernyshev, Palash Sanphui|2024|CrystEngComm|26|517|doi:10.1039/D3CE01071F
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.cc2h82yt
title: CCDC 2301686: Experimental Crystal Structure Determination

description: Related Article: Varvara Lagunova, Pavel Rubilkin, Evgeny Filatov, Pavel Plyusnin, Natalia Kuratieva, Sergey Korenev|2024|New J.Chem.|48|1578|doi:10.1039/D3NJ05311C
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.cc2h8z70
title: CCDC 2302532: Experimental Crystal Structure Determination

description: Related Article: Gongming Yang, Yi He, Tianyi Wang, Zhipeng Li, Jian Wang|2024|Angew.Chem.,Int.Ed.|63|e202316739|doi:10.1002/anie.202316739
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.cc2h98qt
title: CCDC 2302826: Experimental Crystal Structure Determination

description: Related Article: Xin‐Ming Xu, Sen Chen, Wenzhong Li, Xuesi Zhang, Zhongyuan Zhao, Xinyue Cao, Yuhang Yao, Xiangmin Wang, Zu‐Li Wang|2024|Adv.Synth.Catal.|366|36|doi:10.1002/adsc.202300908
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.cc2hcg8m
title: CCDC 2304920: Experimental Crystal Structure Determination

description: Related Article: Thomas Schlatzer, Mark Bieber, Niklas Pontesegger, Theresa Wilfling, Roland C. Fischer, Rolf Breinbauer|2024|Mol.Catal.|554|113800|doi:10.1016/j.mcat.2023.113800
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.cc2hcg9n
title: CCDC 2304921: Experimental Crystal Structure Determination

description: Related Article: Thomas Schlatzer, Mark Bieber, Niklas Pontesegger, Theresa Wilfling, Roland C. Fischer, Rolf Breinbauer|2024|Mol.Catal.|554|113800|doi:10.1016/j.mcat.2023.113800
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.cc2hcgbp
title: CCDC 2304922: Experimental Crystal Structure Determination

description: Related Article: Thomas Schlatzer, Mark Bieber, Niklas Pontesegger, Theresa Wilfling, Roland C. Fischer, Rolf Breinbauer|2024|Mol.Catal.|554|113800|doi:10.1016/j.mcat.2023.113800
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.cc2hckp4
title: CCDC 2305026: Experimental Crystal Structure Determination

description: Related Article: Chia-Ling Chen, Song-Wei Wang, Shih-Ying Zhong, Jhy-Der Chen|2024|CrystEngComm|26|431|doi:10.1039/D3CE01096A
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.