cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc143syz
title: CCDC 1046341: Experimental Crystal Structure Determination

description: Related Article: Synøve Ø. Scottwell, Anastasia B. S. Elliott, Karl J. Shaffer, Ayman Nafady, C. John McAdam, Keith C. Gordon, James D. Crowley|2015|Chem.Commun.|51|8161|doi:10.1039/C5CC01973G
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/cc143r99
title: CCDC 1046290: Experimental Crystal Structure Determination

description: Related Article: M. Aslantaş, C. Çelik, Ö. Çelik, A. Karayel|2015|Acta Crystallogr.,Sect.E:Cryst.Commun.|71|o143|doi:10.1107/S2056989015001942
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/cc143sz0
title: CCDC 1046342: Experimental Crystal Structure Determination

description: Related Article: Synøve Ø. Scottwell, Anastasia B. S. Elliott, Karl J. Shaffer, Ayman Nafady, C. John McAdam, Keith C. Gordon, James D. Crowley|2015|Chem.Commun.|51|8161|doi:10.1039/C5CC01973G
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.cc143t02
title: CCDC 1046343: Experimental Crystal Structure Determination

description: Related Article: Christine A. Herdman, Tracy E. Strecker, Rajendra P. Tanpure, Zhi Chen, Alex Winters, Jeni Gerberich, Li Liu,b Ernest Hamel, Ralph P. Mason, David J. Chaplin, Mary Lynn Trawicka, Kevin G. Pinney|2016|MedChemComm|7|2418|doi:10.1039/c6md00459h
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.cc143t13
title: CCDC 1046344: Experimental Crystal Structure Determination

description: Related Article: Christine A. Herdman, Tracy E. Strecker, Rajendra P. Tanpure, Zhi Chen, Alex Winters, Jeni Gerberich, Li Liu,b Ernest Hamel, Ralph P. Mason, David J. Chaplin, Mary Lynn Trawicka, Kevin G. Pinney|2016|MedChemComm|7|2418|doi:10.1039/c6md00459h
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/cc143t24
title: CCDC 1046345: Experimental Crystal Structure Determination

description: Related Article: H.P. Yennawar, J. Tierney, P.D. Hullihen, L.J. Silverberg|2015|Acta Crystallogr.,Sect.E:Cryst.Commun.|71|264|doi:10.1107/S2056989015001954
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/cc143t35
title: CCDC 1046346: Experimental Crystal Structure Determination

description: Related Article: H.P. Yennawar, J. Tierney, P.D. Hullihen, L.J. Silverberg|2015|Acta Crystallogr.,Sect.E:Cryst.Commun.|71|264|doi:10.1107/S2056989015001954
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/cc143rbb
title: CCDC 1046291: Experimental Crystal Structure Determination

description: Related Article: Jonathan M. Darmon, Neeraj Kumar, Elliott B. Hulley, Charles J. Weiss, Simone Raugei, R. Morris Bullock, Monte L. Helm|2015|Chemical Science|6|2737|doi:10.1039/C5SC00398A
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/cc143rcc
title: CCDC 1046292: Experimental Crystal Structure Determination

description: Related Article: Tran Thi Thu Trang, Anatoly A. Peshkov, Jeroen Jacobs, Luc Van Meervelt, Vsevolod A. Peshkov, Erik V. Van der Eycken|2015|Tetrahedron Lett.|56|2882|doi:10.1016/j.tetlet.2015.03.092
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/cc143rdd
title: CCDC 1046293: Experimental Crystal Structure Determination

description: Related Article: Tran Thi Thu Trang, Anatoly A. Peshkov, Jeroen Jacobs, Luc Van Meervelt, Vsevolod A. Peshkov, Erik V. Van der Eycken|2015|Tetrahedron Lett.|56|2882|doi:10.1016/j.tetlet.2015.03.092
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/cc143rhh
title: CCDC 1046296: Experimental Crystal Structure Determination

description: Related Article: Bing Zhou, Zhaoqiang Chen, Yaxi Yang, Wen Ai, Huanyu Tang, Yunxiang Wu, Weiliang Zhu and Yuanchao Li|2015|Angew.Chem.,Int.Ed.|54|12121|doi:10.1002/anie.201505302
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/cc143t57
title: CCDC 1046348: Experimental Crystal Structure Determination

description: Related Article: Bianca Attenberger, Mehdi El Sayed Moussa, Thomas Brietzke, Volodimir Vreshch, Hans-Jürgen Holdt, Christophe Lescop and Manfred Scheer|2015|Eur.J.Inorg.Chem.|2015|2934|doi:10.1002/ejic.201500445
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/cc143t68
title: CCDC 1046349: Experimental Crystal Structure Determination

description: Related Article: Bianca Attenberger, Mehdi El Sayed Moussa, Thomas Brietzke, Volodimir Vreshch, Hans-Jürgen Holdt, Christophe Lescop and Manfred Scheer|2015|Eur.J.Inorg.Chem.|2015|2934|doi:10.1002/ejic.201500445
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/cc143t79
title: CCDC 1046350: Experimental Crystal Structure Determination

description: Related Article: Bianca Attenberger, Mehdi El Sayed Moussa, Thomas Brietzke, Volodimir Vreshch, Hans-Jürgen Holdt, Christophe Lescop and Manfred Scheer|2015|Eur.J.Inorg.Chem.|2015|2934|doi:10.1002/ejic.201500445
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.cc143t9c
title: CCDC 1046352: Experimental Crystal Structure Determination

description: Related Article: Jin Wang, Yanfen Liang, Pengtao Ma, Dongdi Zhang, Jingyang Niu, Jingping Wang|2017|CrystEngComm|19|207|doi:10.1039/C6CE02343F
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.cc143tbd
title: CCDC 1046353: Experimental Crystal Structure Determination

description: Related Article: Jin Wang, Yanfen Liang, Pengtao Ma, Dongdi Zhang, Jingyang Niu, Jingping Wang|2017|CrystEngComm|19|207|doi:10.1039/C6CE02343F
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.cc143tcf
title: CCDC 1046354: Experimental Crystal Structure Determination

description: Related Article: Jin Wang, Yanfen Liang, Pengtao Ma, Dongdi Zhang, Jingyang Niu, Jingping Wang|2017|CrystEngComm|19|207|doi:10.1039/C6CE02343F
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.cc143tdg
title: CCDC 1046355: Experimental Crystal Structure Determination

description: Related Article: Jin Wang, Yanfen Liang, Pengtao Ma, Dongdi Zhang, Jingyang Niu, Jingping Wang|2017|CrystEngComm|19|207|doi:10.1039/C6CE02343F
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/cc143rjj
title: CCDC 1046297: Experimental Crystal Structure Determination

description: Related Article: Despina Dermitzaki, Catherine P. Raptopoulou, Vassilis Psycharis, Albert Escuer,  Spyros P. Perlepes,  Theocharis C. Stamatatos|2015|Inorg.Chem.|54|7555|doi:10.1021/acs.inorgchem.5b01179
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/cc143rkk
title: CCDC 1046298: Experimental Crystal Structure Determination

description: Related Article: Xi Du, Ruiqing Fan, Xinming Wang, Liangsheng Qiang, Ping Wang, Song Gao, Huijie Zhang, Yulin Yang, Yulei Wang|2015|Cryst.Growth Des.|15|2402|doi:10.1021/acs.cgd.5b00198
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/cc143rll
title: CCDC 1046299: Experimental Crystal Structure Determination

description: Related Article: Xi Du, Ruiqing Fan, Xinming Wang, Liangsheng Qiang, Ping Wang, Song Gao, Huijie Zhang, Yulin Yang, Yulei Wang|2015|Cryst.Growth Des.|15|2402|doi:10.1021/acs.cgd.5b00198
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/cc143rmm
title: CCDC 1046300: Experimental Crystal Structure Determination

description: Related Article: Xi Du, Ruiqing Fan, Xinming Wang, Liangsheng Qiang, Ping Wang, Song Gao, Huijie Zhang, Yulin Yang, Yulei Wang|2015|Cryst.Growth Des.|15|2402|doi:10.1021/acs.cgd.5b00198
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/cc143rnn
title: CCDC 1046301: Experimental Crystal Structure Determination

description: Related Article: Xi Du, Ruiqing Fan, Xinming Wang, Liangsheng Qiang, Ping Wang, Song Gao, Huijie Zhang, Yulin Yang, Yulei Wang|2015|Cryst.Growth Des.|15|2402|doi:10.1021/acs.cgd.5b00198
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/cc143rpp
title: CCDC 1046302: Experimental Crystal Structure Determination

description: Related Article: Xi Du, Ruiqing Fan, Xinming Wang, Liangsheng Qiang, Ping Wang, Song Gao, Huijie Zhang, Yulin Yang, Yulei Wang|2015|Cryst.Growth Des.|15|2402|doi:10.1021/acs.cgd.5b00198
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/cc143rqq
title: CCDC 1046303: Experimental Crystal Structure Determination

description: Related Article: Xi Du, Ruiqing Fan, Xinming Wang, Liangsheng Qiang, Ping Wang, Song Gao, Huijie Zhang, Yulin Yang, Yulei Wang|2015|Cryst.Growth Des.|15|2402|doi:10.1021/acs.cgd.5b00198
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.cc13cyxb
title: CCDC 1024392: Experimental Crystal Structure Determination

description: Related Article: Min Luo, Yunxia Song, Chensheng Lin, Ning Ye, Wendan Cheng, XiFa Long|2016|Chem.Mater.|28|2301|doi:10.1021/acs.chemmater.6b00360
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.cc143rvv
title: CCDC 1046307: Experimental Crystal Structure Determination

description: Related Article: Gang Liu, Xuechun Sun, Ling Chen, Yueci Wu, Jing Han, Jie Chen, Hongmei Deng, Min Shao, Hui Zhang, Weiguo Cao|2016|RSC Advances|6|108154|doi:10.1039/C6RA22727A
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: 10.25574/30517
title: Chandra X-ray Observatory ObsId 30517

description: Constraining the Shock-Cone Dynamics of gamma^2 Velorum
DOI: 10.5517/cc13nm0d
title: CCDC 1032703: Experimental Crystal Structure Determination

description: Related Article: Jungang Wang, Yang Gao, Jiachen Xiang, Miao Wang, Anxin Wu|2015|CrystEngComm|17|2245|doi:10.1039/C5CE00066A
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/cc13nm1f
title: CCDC 1032704: Experimental Crystal Structure Determination

description: Related Article: Jungang Wang, Yang Gao, Jiachen Xiang, Miao Wang, Anxin Wu|2015|CrystEngComm|17|2245|doi:10.1039/C5CE00066A
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/cc13nm2g
title: CCDC 1032705: Experimental Crystal Structure Determination

description: Related Article: Jungang Wang, Yang Gao, Jiachen Xiang, Miao Wang, Anxin Wu|2015|CrystEngComm|17|2245|doi:10.1039/C5CE00066A
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/cc13nm3h
title: CCDC 1032706: Experimental Crystal Structure Determination

description: Related Article: Jungang Wang, Yang Gao, Jiachen Xiang, Miao Wang, Anxin Wu|2015|CrystEngComm|17|2245|doi:10.1039/C5CE00066A
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.17374525
title: HeavyBuilder: Analysis of High-Throughput of Antibody Heavy Chain Repertoires in the Structural Space

description: Most immunoglobulin sequence data publicly available is that of unpaired antibody, specially heavy chain-only. This is a result of it being easier and cheaper to sequence than the paired heavy and light chains. However, structural characterization and analysis of these sequences in scale is limited, either by not enough resolution in the prediction, or high resource demand, in terms of computing power or runtime.

Here, we introduce HeavyBuilder, a tool for rapid and accurate structure prediction of antibody heavy chains. It is available as a web server at (https://opig.stats.ox.ac.uk/webapps/HeavyBuilder), or a python API (https://github.com/jao321/HeavyBuilder). 

The dataset here was generated using heavy builder and it contains pdb file for all heavy chains in https://opig.stats.ox.ac.uk/webapps/plabdab/ by September 2023. There is also tables resulting from the clustering of samples used in the HeavyBuilder paper.
DOI: 10.5281/zenodo.17374526
title: HeavyBuilder: Analysis of High-Throughput of Antibody Heavy Chain Repertoires in the Structural Space

description: Most immunoglobulin sequence data publicly available is that of unpaired antibody, specially heavy chain-only. This is a result of it being easier and cheaper to sequence than the paired heavy and light chains. However, structural characterization and analysis of these sequences in scale is limited, either by not enough resolution in the prediction, or high resource demand, in terms of computing power or runtime.

Here, we introduce HeavyBuilder, a tool for rapid and accurate structure prediction of antibody heavy chains. It is available as a web server at (https://opig.stats.ox.ac.uk/webapps/HeavyBuilder), or a python API (https://github.com/jao321/HeavyBuilder). 

The dataset here was generated using heavy builder and it contains pdb file for all heavy chains in https://opig.stats.ox.ac.uk/webapps/plabdab/ by September 2023. There is also tables resulting from the clustering of samples used in the HeavyBuilder paper.
DOI: 10.5517/cc13mr5n
title: CCDC 1031871: Experimental Crystal Structure Determination

description: Related Article: Kuan-Hon Lim, Vijay J. Raja, Tracey D. Bradshaw, Siew-Huah Lim, Yun-Yee Low, Toh-Seok Kam|2015|J.Nat.Prod.|78|1129|doi:10.1021/acs.jnatprod.5b00117
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/cc13nm4j
title: CCDC 1032707: Experimental Crystal Structure Determination

description: Related Article: Jungang Wang, Yang Gao, Jiachen Xiang, Miao Wang, Anxin Wu|2015|CrystEngComm|17|2245|doi:10.1039/C5CE00066A
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.