cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13285457
title: Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets

description: Benzimidazole derivatives flubendazole (FD1) and similar derivatives, mebendazole (MD2) and ricobendazole (RD3) have been studied by using various computational tools to analyze their geometry and spectral characteristics. The various reactive descriptors obtained from the FMO analysis predict the reactive nature of the compound. The various lone pair/sigma to pi conjugation was analyzed using NBO formalism, which provides valuable information about intra-molecular electron transfer which is vital in predicting the inherent stability of the molecule. Nucleophilic and electrophilic regions of the molecules are identified using MESP, which adds to the reactivity information. The compounds were found to interact with graphene monolayer results show that there is enhancement in various physicochemical descriptors and surface-enhanced Raman spectra (SERS). Prediction of Activity Spectra provide activities, glutathione peroxidase inhibitor, general pump inhibitor, membrane permeability inhibitor for FD1, glutathione peroxidase inhibitor, antihelmintic, antiparasitic for MD2 and antihelmintic, antiparasitic, catalase inhibitor for RD3. Compounds form a stable complex on docking with the receptors. Results also indicate that the ligands adsorbed over graphene also form stable complexes with the receptors as indicated by the high binding affinity energy values.
DOI: 10.6084/m9.figshare.13033876
title: Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes

description: Three aminobenzoate derivatives, benzocaine (B1), butamben (B2) and n-pentyl 4-aminobenzoate (B3) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using vibrational spectra and was compared with the scaled, simulated spectra obtained using density functional theory (DFT) with diffused orbitals. Relaxed potential energy scan predicts the stable conformers. Frontier molecular orbital was found and used to generate some important data pertaining to the reactivity and stability of the molecule. Time dependent DFT was used to model the excitation and de-excitation dynamics of these molecules and to predict the use of these molecules as effective photo sensitizer in DSSC. This work further discusses in detail, Natural Bond Orbital (NBO) study for intra molecular interactions, molecular electrostatic potential (MEP) for reactivity preferences and hyperpolarizability calculations for predicting the optical properties. Further molecular docking studies were conducted for the compounds with eye irritation inactive inhibitor (PDBID: 1AUE), prolylaminopeptidase inhibitor (2EEP), 5-O-(4-coumaroyl)-D-quinate 3'-monooxygenase inhibitor (5BST), arginine 2-monooxygenase inhibitor (6DA8) to predict their utility as potential. Surface enhanced Raman spectrum (SERS) is an important tool in analytical chemistry as it can be used for the assay of various compounds. It is found that all the three compounds interact very well with graphene monolayer and behaves uniquely with the scattering of light by providing a measurable enhancement in the Raman activity of the adsorbed systems, making the assay easy for this commonly used class of compounds.B2-graphene complex is found to be more stable with adsorption energy −4.2043 kcal/mol among the three followed by the complexes of B3 (−2.1963) and B1 (−0.8158).
DOI: 10.6084/m9.figshare.13033876.v1
title: Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes

description: Three aminobenzoate derivatives, benzocaine (B1), butamben (B2) and n-pentyl 4-aminobenzoate (B3) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using vibrational spectra and was compared with the scaled, simulated spectra obtained using density functional theory (DFT) with diffused orbitals. Relaxed potential energy scan predicts the stable conformers. Frontier molecular orbital was found and used to generate some important data pertaining to the reactivity and stability of the molecule. Time dependent DFT was used to model the excitation and de-excitation dynamics of these molecules and to predict the use of these molecules as effective photo sensitizer in DSSC. This work further discusses in detail, Natural Bond Orbital (NBO) study for intra molecular interactions, molecular electrostatic potential (MEP) for reactivity preferences and hyperpolarizability calculations for predicting the optical properties. Further molecular docking studies were conducted for the compounds with eye irritation inactive inhibitor (PDBID: 1AUE), prolylaminopeptidase inhibitor (2EEP), 5-O-(4-coumaroyl)-D-quinate 3'-monooxygenase inhibitor (5BST), arginine 2-monooxygenase inhibitor (6DA8) to predict their utility as potential. Surface enhanced Raman spectrum (SERS) is an important tool in analytical chemistry as it can be used for the assay of various compounds. It is found that all the three compounds interact very well with graphene monolayer and behaves uniquely with the scattering of light by providing a measurable enhancement in the Raman activity of the adsorbed systems, making the assay easy for this commonly used class of compounds.B2-graphene complex is found to be more stable with adsorption energy −4.2043 kcal/mol among the three followed by the complexes of B3 (−2.1963) and B1 (−0.8158).
DOI: 10.6084/m9.figshare.13285457.v2
title: Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets

description: Benzimidazole derivatives flubendazole (FD1) and similar derivatives, mebendazole (MD2) and ricobendazole (RD3) have been studied by using various computational tools to analyze their geometry and spectral characteristics. The various reactive descriptors obtained from the FMO analysis predict the reactive nature of the compound. The various lone pair/sigma to pi conjugation was analyzed using NBO formalism, which provides valuable information about intra-molecular electron transfer which is vital in predicting the inherent stability of the molecule. Nucleophilic and electrophilic regions of the molecules are identified using MESP, which adds to the reactivity information. The compounds were found to interact with graphene monolayer results show that there is enhancement in various physicochemical descriptors and surface-enhanced Raman spectra (SERS). Prediction of Activity Spectra provide activities, glutathione peroxidase inhibitor, general pump inhibitor, membrane permeability inhibitor for FD1, glutathione peroxidase inhibitor, antihelmintic, antiparasitic for MD2 and antihelmintic, antiparasitic, catalase inhibitor for RD3. Compounds form a stable complex on docking with the receptors. Results also indicate that the ligands adsorbed over graphene also form stable complexes with the receptors as indicated by the high binding affinity energy values.
DOI: 10.5281/zenodo.6941281
title: Suppression of distractors of different luminance through habituation process

description: Data and analyses of experiments 1 and 2 Suppression of distractors of different luminance through habituation process
DOI: 10.5281/zenodo.6941280
title: Suppression of distractors of different luminance through habituation process

description: Data and analyses of experiments 1 and 2 Suppression of distractors of different luminance through habituation process
DOI: 10.5517/ccdc.csd.cc21kh37
title: CCDC 1893638: Experimental Crystal Structure Determination

description: Related Article: Leonã  S. Flores|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.cc2227r5
title: CCDC 1908786: Experimental Crystal Structure Determination

description: Related Article: Leonã  S. Flores|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.cc22dtkw
title: CCDC 1918948: Experimental Crystal Structure Determination

description: Related Article: Jean-Pierre Costes,  Maria-Jesus Rodriguez Douton,  Sergiu Shova,  Laure Vendier|2020|Eur.J.Inorg.Chem.|2020|382|doi:10.1002/ejic.201901150
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.cc22jm3c
title: CCDC 1922592: Experimental Crystal Structure Determination

description: Related Article: Leonã  S. Flores|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.cc25r447
title: CCDC 2018228: Experimental Crystal Structure Determination

description: Related Article: Sasikarn Hanprasit, Nobuto Yoshinari, Takumi Konno|2020|Inorg.Chem.|59|15788|doi:10.1021/acs.inorgchem.0c02235
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.cc2656k5
title: CCDC 2030796: Experimental Crystal Structure Determination

description: Related Article: Amin Morteza Najarian|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.cc2b0jd9
title: CCDC 2145460: Experimental Crystal Structure Determination

description: Related Article: Yu Chang|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.cc2bjy0v
title: CCDC 2161227: Experimental Crystal Structure Determination

description: Related Article: Kolanu Sudhakar, Pradeepta K Panda|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.cc2bkxkd
title: CCDC 2162174: Experimental Crystal Structure Determination

description: Related Article: Bin Zhang|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.cc2bkxlf
title: CCDC 2162175: Experimental Crystal Structure Determination

description: Related Article: Bin Zhang|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.cc2bkxmg
title: CCDC 2162176: Experimental Crystal Structure Determination

description: Related Article: Bin Zhang|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.cc2bl2np
title: CCDC 2162332: Experimental Crystal Structure Determination

description: Related Article: Chang-Jin OU|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.cc2bl346
title: CCDC 2162347: Experimental Crystal Structure Determination

description: Related Article: yue Li|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.cc2bl548
title: CCDC 2162409: Experimental Crystal Structure Determination

description: Related Article: Imogen Cook, Alan R. Kennedy|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.cc2bl57c
title: CCDC 2162412: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bl59f
title: CCDC 2162414: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bl5bg
title: CCDC 2162415: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bl5dj
title: CCDC 2162417: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bl5fk
title: CCDC 2162418: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bl5lq
title: CCDC 2162423: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bl5mr
title: CCDC 2162424: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bl5ns
title: CCDC 2162425: Experimental Crystal Structure Determination

description: Related Article: Masami Sakamoto, Kazutaka Sanada|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.cc2bjhp2
title: CCDC 2160814: Experimental Crystal Structure Determination

description: Related Article: Galina Romanenko|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.6913835
title: pain - burden - submitted article

description: xls files reporting raw data from next generation sequencing experiments
description: STUDY SUPPORTED BY ITALIAN MINISTRY OF HEALTH - PROGRAM : RICERCA CORRENTE 2022
DOI: 10.5281/zenodo.6913834
title: pain - burden - submitted article

description: xls files reporting raw data from next generation sequencing experiments
description: STUDY SUPPORTED BY ITALIAN MINISTRY OF HEALTH - PROGRAM : RICERCA CORRENTE 2022
DOI: 10.6084/m9.figshare.20418624.v1
title: Supplementary Material for: Descriptive Epidemiology of Ependymal Tumors in Gironde, France: Results from the Gironde Registry for the 2000–2018 Period

description: <b><i>Background:</i></b> The Gironde Central Nervous System (CNS) Tumor Registry, in collaboration with the French National Cancer Institute, is the largest population-based registry focused exclusively on primary CNS tumors in France and represents a population of 1.62 million. This report focuses on ependymal tumors to refine current knowledge and provide up-to-date data on the epidemiology of these rare tumors. <b><i>Material and Methods:</i></b> All of the ependymal tumors were extracted from the Gironde CNS Tumor Registry for the years 2000–2018. Demographic and clinical characteristics, incidence rates, and time trends as well as survival outcomes were analyzed. <b><i>Results:</i></b> One hundred forty-four ependymal tumors were retrieved, which represented 2.3% of all the CNS tumors recorded in the same period. Histological subtype was significantly dependent on age and topography in the CNS. The median age at diagnosis was 46 years. The annual incidence rates varied between 0.15/100,000 (2004) and 0.96/100,000 (2016), with a significant increase over the study period by 4.67% per year. Five-year and 10-year OS rates were 87% and 80%, respectively. <b><i>Conclusion:</i></b> An increase in the incidence of ependymal tumors was observed over the past two decades. Further studies are needed to confirm this result and provide etiological clues.
DOI: 10.23729/853553cb-fa75-4293-ac1d-289f4efdb075
title: AdvanCT2

description: NMore samples for the AdvanCT project, to test the metrological capabilities of XCT. Similar samples as https://doi.org/10.23729/4a55f434-e90a-4c5b-9e26-3cd1aef2e3cb for the same project as https://doi.org/10.23729/823586be-5d59-466d-8de0-bcffedfe7556 . This time samples are calotte plates of two different sizes imaged at various source to object distances. Preview dataset found at https://doi.org/10.23729/a1244e18-262e-4763-a57f-1997477098a8 . To obtain data, please contact fairdata-pas@gtk.fi .
DOI: 10.6084/m9.figshare.20338089
title: allen_brain.h5ad

description: Anndata format of the adult mouse brain atlas generated by reasearchers the Allen institute (Tasic et al.), together with inferred cell type colocalization information, as described in Dimitrov et al, 2022. <br> <br> Tasic, B. et al. Adult mouse cortical cell taxonomy revealed by single cell transcriptomics. Nat. Neurosci. 19, 335–346 (2016). <br> Dimitrov, D., Türei, D., Garrido-Rodriguez, M., Burmedi, P.L., Nagai, J.S., Boys, C., Ramirez Flores, R.O., Kim, H., Szalai, B., Costa, I.G. and Valdeolivas, A., 2022. Comparison of methods and resources for cell-cell communication inference from single-cell RNA-Seq data. <em>Nature Communications</em>, <em>13</em>(1), pp.1-13.