cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1ls0ds
title: CCDC 1482835: Experimental Crystal Structure Determination

description: Related Article: Hector W. L. Fraser, Gary S. Nichol, Gunasekaran Velmurugan, Gopalan Rajaraman, Euan K. Brechin|2017|Dalton Trans.|46|7159|doi:10.1039/C7DT01197K
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.cc1npykv
title: CCDC 1540438: Experimental Crystal Structure Determination

description: Related Article: Hector W. L. Fraser, Gary S. Nichol, Gunasekaran Velmurugan, Gopalan Rajaraman, Euan K. Brechin|2017|Dalton Trans.|46|7159|doi:10.1039/C7DT01197K
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.cc1npylw
title: CCDC 1540439: Experimental Crystal Structure Determination

description: Related Article: Hector W. L. Fraser, Gary S. Nichol, Gunasekaran Velmurugan, Gopalan Rajaraman, Euan K. Brechin|2017|Dalton Trans.|46|7159|doi:10.1039/C7DT01197K
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.cc1ls0ft
title: CCDC 1482836: Experimental Crystal Structure Determination

description: Related Article: Hector W. L. Fraser, Gary S. Nichol, Gunasekaran Velmurugan, Gopalan Rajaraman, Euan K. Brechin|2017|Dalton Trans.|46|7159|doi:10.1039/C7DT01197K
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.cc1ls0gv
title: CCDC 1482837: Experimental Crystal Structure Determination

description: Related Article: Hector W. L. Fraser, Gary S. Nichol, Gunasekaran Velmurugan, Gopalan Rajaraman, Euan K. Brechin|2017|Dalton Trans.|46|7159|doi:10.1039/C7DT01197K
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.cc1npymx
title: CCDC 1540440: Experimental Crystal Structure Determination

description: Related Article: Carol Hua, Qing-Yuan Yang, Michael J. Zaworotko|2017|Cryst.Growth Des.|17|3475|doi:10.1021/acs.cgd.7b00451
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.cc1npyny
title: CCDC 1540441: Experimental Crystal Structure Determination

description: Related Article: Peter Štacko, Jos C. M. Kistemaker, Thomas van Leeuwen, Mu-Chieh Chang, Edwin Otten, Ben L. Feringa|2017|Science|356|964|doi:10.1126/science.aam8808
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.cc1np1zc
title: CCDC 1539583: Experimental Crystal Structure Determination

description: Related Article: Noriki Kutsumura, Ryuichiro Ohshita, Jumpei Horiuchi, Kotaro Tateno, Naoshi Yamamoto, Tsuyoshi Saitoh, Yasuyuki Nagumo, Hidetoshi Kawai, Hiroshi Nagase|2017|Tetrahedron|73|5214|doi:10.1016/j.tet.2017.07.016
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.cc1npyr1
title: CCDC 1540444: Experimental Crystal Structure Determination

description: Related Article: Irina    V. Grishina, Dmitry   V. Makeev, Vera     L. Lapteva, Victor   B. Rybakov, Vladimir A. Palyulin, Nikolay  S. Zefirov|2017|CSD Communication|||
description: Related Article: I.V.Grishina, D.V.Makeev, V.B.Rybakov, V.L.Lapteva, V.A.Palyulin, N.S.Zefirov|2017|Dokl.Akad.Nauk SSSR|477|239|doi:10.1134/S0012500817110015
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.cc1npys2
title: CCDC 1540445: Experimental Crystal Structure Determination

description: Related Article: Farheen Fatima Khan, Abhishek Mandal, Johannes Klein, José Luis Priego, Reyes Jiménez-Aparicio, Biprajit Sarkar, Goutam Kumar Lahiri|2017|Eur.J.Inorg.Chem.|2017|5497|doi:10.1002/ejic.201701009
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.cc1npyt3
title: CCDC 1540446: Experimental Crystal Structure Determination

description: Related Article: Farheen Fatima Khan, Abhishek Mandal, Johannes Klein, José Luis Priego, Reyes Jiménez-Aparicio, Biprajit Sarkar, Goutam Kumar Lahiri|2017|Eur.J.Inorg.Chem.|2017|5497|doi:10.1002/ejic.201701009
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.cc1npyv4
title: CCDC 1540447: Experimental Crystal Structure Determination

description: Related Article: Farheen Fatima Khan, Abhishek Mandal, Johannes Klein, José Luis Priego, Reyes Jiménez-Aparicio, Biprajit Sarkar, Goutam Kumar Lahiri|2017|Eur.J.Inorg.Chem.|2017|5497|doi:10.1002/ejic.201701009
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.cc1npyw5
title: CCDC 1540448: Experimental Crystal Structure Determination

description: Related Article: Farheen Fatima Khan, Abhishek Mandal, Johannes Klein, José Luis Priego, Reyes Jiménez-Aparicio, Biprajit Sarkar, Goutam Kumar Lahiri|2017|Eur.J.Inorg.Chem.|2017|5497|doi:10.1002/ejic.201701009
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.cc1npyx6
title: CCDC 1540449: Experimental Crystal Structure Determination

description: Related Article: Farheen Fatima Khan, Abhishek Mandal, Johannes Klein, José Luis Priego, Reyes Jiménez-Aparicio, Biprajit Sarkar, Goutam Kumar Lahiri|2017|Eur.J.Inorg.Chem.|2017|5497|doi:10.1002/ejic.201701009
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.cc1npz1c
title: CCDC 1540453: Experimental Crystal Structure Determination

description: Related Article: Yubo Xing, Yuqi Liu, Xiaofei Xue, Xinying Wang, Wei Li|2017|Inorg.Chem.Commun.|84|153|doi:10.1016/j.inoche.2017.08.015
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.17433514
title: KinForm: Trained models, protein embeddings, binding-site scores, and sequence ID mapping

description: This dataset provides all runtime assets needed to reproduce KinForm results and generate predictions offline using the repository’s code. It includes pre-trained models, precomputed protein embeddings, optional binding-site probability scores, and the sequence ID mapping used across assets.

Contents





results/sequence_id_to_sequence.pkl



A pickled dict mapping stable sequence IDs (e.g., “Sequence 11894”) to amino-acid sequences. Used to align embeddings and binding-site scores to IDs.





results/trained_models/



Serialized scikit-learn regressors trained for kcat and KM across KinForm configurations (e.g., UniKP, KinForm-L, KinForm-H). Ready for use with main.py to train/evaluate/predict.





results/binding_sites/



Pseq2Sites per-residue binding-site probability outputs in TSV format. Columns:



PDB: sequence ID (matches the keys in sequence_id_to_sequence.pkl)

Pred_BS_Scores: stringified list of length L (sequence length), where the i-th value is the probability that residue i is in the binding site.







results/protein_embeddings/



Precomputed mean and weighted protein embeddings used as model inputs, including ESM2 (layers 26 and 29), ESMC (layers 24 32), and ProtT5 (layer 19 and last layer).




For details on methods and benchmarks, see the preprint: https://arxiv.org/abs/2507.14639. Use with https://github.com/Digital-Metabolic-Twin-Centre/KinForm.
DOI: 10.5517/ccdc.csd.cc1npyz8
title: CCDC 1540451: Experimental Crystal Structure Determination

description: Related Article: Jinfang Zhang, Linpei Gong, Jiaoyang Feng, Junjie Wu, Chi Zhang|2017|New J.Chem.|41|8107|doi:10.1039/C7NJ01072A
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.17433513
title: KinForm: Trained models, protein embeddings, binding-site scores, and sequence ID mapping

description: This dataset provides all runtime assets needed to reproduce KinForm results and generate predictions offline using the repository’s code. It includes pre-trained models, precomputed protein embeddings, optional binding-site probability scores, and the sequence ID mapping used across assets.

Contents





results/sequence_id_to_sequence.pkl



A pickled dict mapping stable sequence IDs (e.g., “Sequence 11894”) to amino-acid sequences. Used to align embeddings and binding-site scores to IDs.





results/trained_models/



Serialized scikit-learn regressors trained for kcat and KM across KinForm configurations (e.g., UniKP, KinForm-L, KinForm-H). Ready for use with main.py to train/evaluate/predict.





results/binding_sites/



Pseq2Sites per-residue binding-site probability outputs in TSV format. Columns:



PDB: sequence ID (matches the keys in sequence_id_to_sequence.pkl)

Pred_BS_Scores: stringified list of length L (sequence length), where the i-th value is the probability that residue i is in the binding site.







results/protein_embeddings/



Precomputed mean and weighted protein embeddings used as model inputs, including ESM2 (layers 26 and 29), ESMC (layers 24 32), and ProtT5 (layer 19 and last layer).




For details on methods and benchmarks, see the preprint: https://arxiv.org/abs/2507.14639. Use with https://github.com/Digital-Metabolic-Twin-Centre/KinForm.
DOI: 10.5517/ccdc.csd.cc1npz0b
title: CCDC 1540452: Experimental Crystal Structure Determination

description: Related Article: Jinfang Zhang, Linpei Gong, Jiaoyang Feng, Junjie Wu, Chi Zhang|2017|New J.Chem.|41|8107|doi:10.1039/C7NJ01072A
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.cc1npz9m
title: CCDC 1540461: Experimental Crystal Structure Determination

description: Related Article: Naoyuki Toriumi,  Atsuya Muranaka,  Daisuke Hashizume,  Masanobu Uchiyama|2017|Tetrahedron Lett.|58|2267|doi:10.1016/j.tetlet.2017.04.089
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.cc1npzgs
title: CCDC 1540466: Experimental Crystal Structure Determination

description: Related Article: Weixia Wang, Guangbin Cheng, Hualin Xiong, Hongwei Yang|2018|New J.Chem.|42|2994|doi:10.1039/C7NJ05009G
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.cc1npzs3
title: CCDC 1540476: Experimental Crystal Structure Determination

description: Related Article: Weixia Wang, Guangbin Cheng, Hualin Xiong, Hongwei Yang|2018|New J.Chem.|42|2994|doi:10.1039/C7NJ05009G
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.cc1nq07m
title: CCDC 1540490: Experimental Crystal Structure Determination

description: Related Article: Xue-Li Chen, Hai-Bing Xu, Xing-Xing Shi, Yuexing Zhang, Tao Yang, Mohamedally Kurmoo, Ming-Hua Zeng|2017|Inorg.Chem.|56|14069|doi:10.1021/acs.inorgchem.7b02210
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.cc1nq00d
title: CCDC 1540483: Experimental Crystal Structure Determination

description: Related Article: Jin-Ping Zhong,  Bin Liu,  Tao Yang,  Yue-Jin Liu,  Zhong-Hong Zhu,  Bing-Feng Shi,  Mohamedally Kurmoo,  and Ming-Hua Zeng|2017|Inorg.Chem.|56|10123|doi:10.1021/acs.inorgchem.7b01190
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.cc1nq01f
title: CCDC 1540484: Experimental Crystal Structure Determination

description: Related Article: Jin-Ping Zhong,  Bin Liu,  Tao Yang,  Yue-Jin Liu,  Zhong-Hong Zhu,  Bing-Feng Shi,  Mohamedally Kurmoo,  and Ming-Hua Zeng|2017|Inorg.Chem.|56|10123|doi:10.1021/acs.inorgchem.7b01190
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.cc1nq02g
title: CCDC 1540485: Experimental Crystal Structure Determination

description: Related Article: Marie I. Thomson, Gary S. Nichol, Andrew L. Lawrence|2017|Org.Lett.|19|2199|doi:10.1021/acs.orglett.7b00929
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.cc1nq0ds
title: CCDC 1540495: Experimental Crystal Structure Determination

description: Related Article: Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M. Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking, and Tiow-Gan Ong|2017|J.Am.Chem.Soc.|139|12830|doi:10.1021/jacs.7b08031
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.cc1nq0ft
title: CCDC 1540496: Experimental Crystal Structure Determination

description: Related Article: Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M. Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking, and Tiow-Gan Ong|2017|J.Am.Chem.Soc.|139|12830|doi:10.1021/jacs.7b08031
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.cc1nq0gv
title: CCDC 1540497: Experimental Crystal Structure Determination

description: Related Article: Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M. Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking, and Tiow-Gan Ong|2017|J.Am.Chem.Soc.|139|12830|doi:10.1021/jacs.7b08031
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.cc1nq0hw
title: CCDC 1540498: Experimental Crystal Structure Determination

description: Related Article: Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M. Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking, and Tiow-Gan Ong|2017|J.Am.Chem.Soc.|139|12830|doi:10.1021/jacs.7b08031
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.cc1nq0jx
title: CCDC 1540499: Experimental Crystal Structure Determination

description: Related Article: Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M. Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking, and Tiow-Gan Ong|2017|J.Am.Chem.Soc.|139|12830|doi:10.1021/jacs.7b08031
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.cc1nq0ky
title: CCDC 1540500: Experimental Crystal Structure Determination

description: Related Article: Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M. Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking, and Tiow-Gan Ong|2017|J.Am.Chem.Soc.|139|12830|doi:10.1021/jacs.7b08031
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.