cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.22087261
title: Energy decomposition and waterswapping analysis to investigate the SNP associated DPD mediated 5-FU resistance

description: 5-fluorouracil is an essential component of systemic chemotherapy for colon, breast, head, and neck cancer patients. However, tumoral overexpression of the dihydropyrimidine dehydrogenase has rendered 5-FU clinically ineffective by inactivating it to 5'-6'-dihydro fluorouracil. The responses to 5-FU in terms of efficacy and toxicity greatly differ depending upon the population group, because of variability in the DPD activity levels. In the current study, key active site amino acids involved in the 5-FU inactivation were investigated by modelling the 3D structure of human DPD in a complex with 5-FU. The identified amino acids were analyzed for their possible missense mutations available in dbSNP database. Out of 12 missense SNPs, four were validated either by sequencing in the 1000 Genomes project or frequency/genotype data. The recorded validated missense SNPs were further considered to analyze the effect of their respective alterations on 5-FU binding. Overall findings suggested that population bearing the Glu611Val DPD mutation (rs762523739) is highly vulnerable to 5-FU resistance. From the docking, electrostatic complementarity, dynamics, and energy decomposition analyses it was found that the above mutation showed superior scores than the wild DPD -5FU complex. Therefore, prescribing prodrug NUC-3373 or DPD inhibitors (Gimeracil/3-Cyano-2,6-Dihydroxypyridines) as adjuvant therapy may overcome the 5-FU resistance.
DOI: 10.6084/m9.figshare.22087261.v1
title: Energy decomposition and waterswapping analysis to investigate the SNP associated DPD mediated 5-FU resistance

description: 5-fluorouracil is an essential component of systemic chemotherapy for colon, breast, head, and neck cancer patients. However, tumoral overexpression of the dihydropyrimidine dehydrogenase has rendered 5-FU clinically ineffective by inactivating it to 5'-6'-dihydro fluorouracil. The responses to 5-FU in terms of efficacy and toxicity greatly differ depending upon the population group, because of variability in the DPD activity levels. In the current study, key active site amino acids involved in the 5-FU inactivation were investigated by modelling the 3D structure of human DPD in a complex with 5-FU. The identified amino acids were analyzed for their possible missense mutations available in dbSNP database. Out of 12 missense SNPs, four were validated either by sequencing in the 1000 Genomes project or frequency/genotype data. The recorded validated missense SNPs were further considered to analyze the effect of their respective alterations on 5-FU binding. Overall findings suggested that population bearing the Glu611Val DPD mutation (rs762523739) is highly vulnerable to 5-FU resistance. From the docking, electrostatic complementarity, dynamics, and energy decomposition analyses it was found that the above mutation showed superior scores than the wild DPD -5FU complex. Therefore, prescribing prodrug NUC-3373 or DPD inhibitors (Gimeracil/3-Cyano-2,6-Dihydroxypyridines) as adjuvant therapy may overcome the 5-FU resistance.
DOI: 10.5281/zenodo.7496896
title: Supplemental data for "Polarons in two-dimensional atomic crystals"

description: Supplemental data for "Polarons in two-dimensional atomic crystals"
DOI: 10.5281/zenodo.7496895
title: Supplemental data for "Polarons in two-dimensional atomic crystals"

description: Supplemental data for "Polarons in two-dimensional atomic crystals"
DOI: 10.5281/zenodo.7619593
title: CPA-Perturb-seq: Multiplexed single-cell characterization of alternative polyadenylation regulators (Perturb-seq data)

description: This site provides access to datasets from the CPA-Perturb-seq manuscript Kowalski*, Wessels*, Linder* et al., including processed Perturb-seq datasets from HEK293FT and K562. We release these data as Seurat objects, where each object contains single-cell quantifications of gene expression (RNA assay), and in addition, quantifications of polyA site usage (polyA site assay). To explore these data, please install the PASTA (PolyA Site analysis using relative Transcript Abundance) package, which provides infrastructure and analytical tools to explore alternative polyadenylation at single-cell resolution. For each dataset, we also include a fragment file which enables visualization of read coverage plots across groups of cells. The files include: 1. CPA_HEK293FT.Rds: Seurat object containing the HEK293 CPA-Perturb-seq dataset 2. CPA_HEK293FT_fragments.tsv.gz : Fragment file for the HEK293 dataset 3. CPA_HEK293FT_fragments.tsv.gz.tbi : Fragment file index for the HEK293 dataset 4. CPA_K562.Rds : Seurat object containing the K562 CPA-Perturb-seq dataset 5. CPA_K562_fragments.tsv.gz : Fragment file for the K562 dataset 6. CPA_K562_fragments.tsv.gz.tbi : Fragment file index for the K562 dataset R code below: <pre><code>library(PASTA) hek &lt;- readRDS("CPA_HEK293FT.Rds") # remove fragment file information Fragments(hek) &lt;- NULL # Update the path of the fragment file Fragments(hek) &lt;- CreateFragmentObject(path = "download/CPA_HEK293FT_fragments.tsv.gz", cells = Cells(hek)) # visualize polyA site usage PolyACoveragePlot(hek, region ="7-26212195-26213351")</code></pre>
DOI: 10.25935/8may-4320
title: Saturn Anomalous Myriametric Radiation, A New Type of Saturn Radio Emission Revealed by Cassini. Supplementary material: Catalogue of events.
DOI: 10.26036/cnp0002871
title: 大肠杆菌噬菌体JM3的基因组测序数据

description: 从活性污泥样本中分离得到的感染大肠杆菌BL21的噬菌体全基因组测序
DOI: 10.5281/zenodo.7636374
title: Prognostic value of 2D vs 3D LV volumes and ejection fraction

description: Database of LV volumes and ejecton fraction obtained by 2D and 3D echo in consecutive patients
DOI: 10.5281/zenodo.7636373
title: Prognostic value of 2D vs 3D LV volumes and ejection fraction

description: Database of LV volumes and ejecton fraction obtained by 2D and 3D echo in consecutive patients
DOI: 10.5517/ccdc.csd.cc11vrrd
title: CCDC 979034: Experimental Crystal Structure Determination

description: Related Article: Kongzhao Su|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.cc228z8m
title: CCDC 1915250: Experimental Crystal Structure Determination

description: Related Article: Vasyl Y. Hys, Demyd S. Milokhov, Tetiana Ye. Keda, Iryna V. Omelchenko, Irina S. Konovalova, Svitlana V. Shishkina, Yulian M. Volovenko|2021|Tetrahedron|88|132149|doi:10.1016/j.tet.2021.132149
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.cc228z9n
title: CCDC 1915251: Experimental Crystal Structure Determination

description: Related Article: Vasyl Y. Hys, Demyd S. Milokhov, Tetiana Ye. Keda, Iryna V. Omelchenko, Irina S. Konovalova, Svitlana V. Shishkina, Yulian M. Volovenko|2021|Tetrahedron|88|132149|doi:10.1016/j.tet.2021.132149
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.cc25kvj4
title: CCDC 2013156: Experimental Crystal Structure Determination

description: Related Article: weihao chen|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.cc25mnfx
title: CCDC 2014889: Experimental Crystal Structure Determination

description: Related Article: Vasyl Y. Hys, Demyd S. Milokhov, Tetiana Ye. Keda, Iryna V. Omelchenko, Irina S. Konovalova, Svitlana V. Shishkina, Yulian M. Volovenko|2021|Tetrahedron|88|132149|doi:10.1016/j.tet.2021.132149
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.cc260tgj
title: CCDC 2026577: Experimental Crystal Structure Determination

description: Related Article: Tomoya Wada, Shun Nikaido, Harukazu Yoshino, Jun-ichi Yamada, Takeshi Kodama, Koichi Kikuchi|2021|Bull.Chem.Soc.Jpn.|94|164|doi:10.1246/bcsj.20200286
description: Related Article: Tomoya Wada|2020|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.cc260tsv
title: CCDC 2026587: Experimental Crystal Structure Determination

description: Related Article: Tomoya Wada, Shun Nikaido, Harukazu Yoshino, Jun-ichi Yamada, Takeshi Kodama, Koichi Kikuchi|2021|Bull.Chem.Soc.Jpn.|94|164|doi:10.1246/bcsj.20200286
description: Related Article: Tomoya Wada|2020|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.cc260txz
title: CCDC 2026591: Experimental Crystal Structure Determination

description: Related Article: Tomoya Wada, Shun Nikaido, Harukazu Yoshino, Jun-ichi Yamada, Takeshi Kodama, Koichi Kikuchi|2021|Bull.Chem.Soc.Jpn.|94|164|doi:10.1246/bcsj.20200286
description: Related Article: Tomoya Wada|2020|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.cc260vjm
title: CCDC 2026610: Experimental Crystal Structure Determination

description: Related Article: Tomoya Wada, Shun Nikaido, Harukazu Yoshino, Jun-ichi Yamada, Takeshi Kodama, Koichi Kikuchi|2021|Bull.Chem.Soc.Jpn.|94|164|doi:10.1246/bcsj.20200286
description: Related Article: Tomoya Wada|2020|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.cc2662yg
title: CCDC 2031645: Experimental Crystal Structure Determination

description: Related Article: Yoshino Fujii, Tomoyuki Maruyama, Ryuhei Akasaka, Kazuki Sakao, Shugo Tokai, Yuta Taguchi, Yasuhiro Matsumoto, Shinsuke Kamiguchi, Naoki Yoshida, Tetsuo Iwasawa|2021|Tetrahedron Lett.|65|152758|doi:10.1016/j.tetlet.2020.152758
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.cc26635q
title: CCDC 2031652: Experimental Crystal Structure Determination

description: Related Article: Yoshino Fujii, Tomoyuki Maruyama, Ryuhei Akasaka, Kazuki Sakao, Shugo Tokai, Yuta Taguchi, Yasuhiro Matsumoto, Shinsuke Kamiguchi, Naoki Yoshida, Tetsuo Iwasawa|2021|Tetrahedron Lett.|65|152758|doi:10.1016/j.tetlet.2020.152758
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.cc266q38
title: CCDC 2032239: Experimental Crystal Structure Determination

description: Related Article: Yoshino Fujii, Tomoyuki Maruyama, Ryuhei Akasaka, Kazuki Sakao, Shugo Tokai, Yuta Taguchi, Yasuhiro Matsumoto, Shinsuke Kamiguchi, Naoki Yoshida, Tetsuo Iwasawa|2021|Tetrahedron Lett.|65|152758|doi:10.1016/j.tetlet.2020.152758
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.cc26k903
title: CCDC 2042404: Experimental Crystal Structure Determination

description: Related Article: James R. Frost, Choon Boon Cheong, Wasim M. Akhtar, Dimitri F.J. Caputo, Kirsten E. Christensen, Neil G. Stevenson, Timothy J. Donohoe|2021|Tetrahedron|86|132051|doi:10.1016/j.tet.2021.132051
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.cc26k914
title: CCDC 2042405: Experimental Crystal Structure Determination

description: Related Article: James R. Frost, Choon Boon Cheong, Wasim M. Akhtar, Dimitri F.J. Caputo, Kirsten E. Christensen, Neil G. Stevenson, Timothy J. Donohoe|2021|Tetrahedron|86|132051|doi:10.1016/j.tet.2021.132051
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.cc26k925
title: CCDC 2042406: Experimental Crystal Structure Determination

description: Related Article: James R. Frost, Choon Boon Cheong, Wasim M. Akhtar, Dimitri F.J. Caputo, Kirsten E. Christensen, Neil G. Stevenson, Timothy J. Donohoe|2021|Tetrahedron|86|132051|doi:10.1016/j.tet.2021.132051
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.cc272fsk
title: CCDC 2057928: Experimental Crystal Structure Determination

description: Related Article: Hannah van Dyk, Frederick J.F. Jacobs, Alice Brink|2022|CSD Communication|||
description: Related Article: Hannah van Dyk, Frederick Jacobus Francois Jacobs, Robin Edward Kroon, Tshepiso Jan Makhafola, Alice Brink|2022|J.Mol.Struct.|1276|134737|doi:10.1016/j.molstruc.2022.134737
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.cc272jlg
title: CCDC 2058015: Experimental Crystal Structure Determination

description: Related Article: Hannah van Dyk, Frederick J.F. Jacobs, Alice Brink|2022|CSD Communication|||
description: Related Article: Hannah van Dyk, Frederick Jacobus Francois Jacobs, Robin Edward Kroon, Tshepiso Jan Makhafola, Alice Brink|2022|J.Mol.Struct.|1276|134737|doi:10.1016/j.molstruc.2022.134737
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.cc27424m
title: CCDC 2059489: Experimental Crystal Structure Determination

description: Related Article: Da-Yun Luo, Xing-Mei Hu, Rong Huang, Shi-Sheng Cui, Sheng-Jiao Yan|2021|Tetrahedron|92|132275|doi:10.1016/j.tet.2021.132275
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.cc27425n
title: CCDC 2059490: Experimental Crystal Structure Determination

description: Related Article: Da-Yun Luo, Xing-Mei Hu, Rong Huang, Shi-Sheng Cui, Sheng-Jiao Yan|2021|Tetrahedron|92|132275|doi:10.1016/j.tet.2021.132275
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.cc27426p
title: CCDC 2059491: Experimental Crystal Structure Determination

description: Related Article: Da-Yun Luo, Xing-Mei Hu, Rong Huang, Shi-Sheng Cui, Sheng-Jiao Yan|2021|Tetrahedron|92|132275|doi:10.1016/j.tet.2021.132275
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.cc274z3h
title: CCDC 2060356: Experimental Crystal Structure Determination

description: Related Article: Xiaoqing Wu, Wei Nie, Min Fu, Xiao-Yu Liu, Fei Xue, Yong Qin|2021|Tetrahedron|86|132092|doi:10.1016/j.tet.2021.132092
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.cc274z4j
title: CCDC 2060357: Experimental Crystal Structure Determination

description: Related Article: Xiaoqing Wu, Wei Nie, Min Fu, Xiao-Yu Liu, Fei Xue, Yong Qin|2021|Tetrahedron|86|132092|doi:10.1016/j.tet.2021.132092
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.cc274z5k
title: CCDC 2060358: Experimental Crystal Structure Determination

description: Related Article: Xiaoqing Wu, Wei Nie, Min Fu, Xiao-Yu Liu, Fei Xue, Yong Qin|2021|Tetrahedron|86|132092|doi:10.1016/j.tet.2021.132092
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.cc27983y
title: CCDC 2064479: Experimental Crystal Structure Determination

description: Related Article: Byron A. Boon, Yi-Yun Yu, Dale L. Boger|2021|Tetrahedron|87|132117|doi:10.1016/j.tet.2021.132117
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.cc27984z
title: CCDC 2064480: Experimental Crystal Structure Determination

description: Related Article: Byron A. Boon, Yi-Yun Yu, Dale L. Boger|2021|Tetrahedron|87|132117|doi:10.1016/j.tet.2021.132117
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.cc279850
title: CCDC 2064481: Experimental Crystal Structure Determination

description: Related Article: Byron A. Boon, Yi-Yun Yu, Dale L. Boger|2021|Tetrahedron|87|132117|doi:10.1016/j.tet.2021.132117
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.cc27gscw
title: CCDC 2069788: Experimental Crystal Structure Determination

description: Related Article: Panwei Gong, Ying Ma, Xingyu Wang, Lu Yu, Songlei Zhu|2021|Tetrahedron|91|132221|doi:10.1016/j.tet.2021.132221
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.