cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.14075069
title: KSMoFinder Data Repository

description: This repository contains data and models developed/generated as part of the project, KSMoFinder. The following are the files and a brief description of their contents.



kg_data.zip - (KSMoFinder's knowledge graph) This archive contains three folders - kg_train_data.csv, kg_val_data.csv, kg_train_val.csv. a) kg_train_val.csv - This file contains all the triples constituting the knowledge graph (kg); b) This file contains triples that were used train the KGE models and determine optimal hyperparameters; c) kg_val_data.csv - This file contains validation triples that were used to assess the performance of KGE models and determine optimal training epoch.

embeddings.zip - This archive contains embedding data extracted from all the models including the four KGE trained as part of KSMoFinder, and embeddings extracted from external models - ProtT5, ESM2, ESM3, ProstT5, Phosformer and a random embedding model.

kg_ks.zip - This archive contains two files a) kinases.csv, a file containing all kg kinases; b) substrates_motif.csv, a file containing all kg substrate_motifs along with their site position, 9-mer and 15-mer motifs.

assessments_data.zip - This archive contains classification datasets used for assessment1, assessment2, assessment2_2, assessment3 and assessment4. It contains subfolders with testing datasets with two different ratio of positives:negatives. a) 1:1 ratio and b) distribution same as training dataset.

ksf2_predictions.zip - This file contains prediction probabilities generated by KSMoFinder for kinase, substrate, motif data.

kge_models_assess1.zip - This file contains the classifier models trained using embeddings from the four KGE models.

models_assess2.zip - This file contains classifier models trained using embeddings from the external models - ProtT5, ESM2, and ESM3.

models_assess3.zip - This file contains classifier models trained to assess the influence of additional features - kinase domain sequences, 15-mer motifs, protein structure based embeddings.

other_model_predictions.zip - This archive contains predictions collected/generated from other kinase-substrate prediction tools, LinkPhinder, PredKinKG, KSFinder, Phosformer-ST.

classifier_datasets.zip - This archive contains the classifier dataset used to train the KSMoFinder model. It contains subfolders with testing datasets with two different ratio of positives to negatives. a) 1.1 ratio and b) distribution same as training dataset.

model_ksfinder.zip - This file contains the KSMoFinder model.

other_datafiles.zip - This file contains kinase-group, kinase-family data, motif and substrate protein of phosphosites.
DOI: 10.5517/ccz5w00
title: CCDC 899372: Experimental Crystal Structure Determination

description: Related Article: L.I.Palmer,J.R.de Alaniz|2013|Org.Lett.|15|476|doi:10.1021/ol303263q
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/ccz5wkk
title: CCDC 899389: Experimental Crystal Structure Determination

description: Related Article: Olga Karagiaridi, Marianne B. Lalonde, Wojciech Bury, Amy A. Sarjeant, Omar K. Farha, Joseph T. Hupp|2012|J.Am.Chem.Soc.|134|18790|doi:10.1021/ja308786r
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/ccz5wnn
title: CCDC 899392: Experimental Crystal Structure Determination

description: Related Article: S. Esmael Balaghi,Elham Safaei,Linus Chiang,Edwin W. Y. Wong,Didier Savard,Ryan M. Clarke,Tim Storr|2013|Dalton Trans.|42|6829|doi:10.1039/C3DT00004D
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/ccz5wpp
title: CCDC 899393: Experimental Crystal Structure Determination

description: Related Article: S. Esmael Balaghi,Elham Safaei,Linus Chiang,Edwin W. Y. Wong,Didier Savard,Ryan M. Clarke,Tim Storr|2013|Dalton Trans.|42|6829|doi:10.1039/C3DT00004D
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/ccz5wll
title: CCDC 899390: Experimental Crystal Structure Determination

description: Related Article: Yanli Lu, Yanke Li, Mingxue Li, Danyun Chen, Ting Wu|2014|Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem.|44|859|doi:10.1080/15533174.2013.791849
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/ccz5wyy
title: CCDC 899401: Experimental Crystal Structure Determination

description: Related Article: Xin Zhang,Shu-Xia Liu,Shu-Jun Li,Yu-Huan Gao,Xue-Na Wang,Qun Tang,Yi-Wei Liu|2013|Eur.J.Inorg.Chem.|2013|1706|doi:10.1002/ejic.201201117
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/ccz5x78
title: CCDC 899410: Experimental Crystal Structure Determination

description: Related Article: Arghya Basu,Sandeep Kumar Dey,Gopal Das|2013|RSC Advances|3|6596|doi:10.1039/C3RA23123B
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: 10.13140/rg.2.2.27475.39207
title: Agalmatium flavescens
DOI: 10.13140/rg.2.2.30830.83524/1
title: Jana-Halder Scale of Students’ Attitude towards Inclusive Education (JH-SSAIE)
DOI: 10.5517/ccz5x45
title: CCDC 899407: Experimental Crystal Structure Determination

description: Related Article: Arghya Basu,Sandeep Kumar Dey,Gopal Das|2013|RSC Advances|3|6596|doi:10.1039/C3RA23123B
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/ccz5x56
title: CCDC 899408: Experimental Crystal Structure Determination

description: Related Article: Arghya Basu,Sandeep Kumar Dey,Gopal Das|2013|RSC Advances|3|6596|doi:10.1039/C3RA23123B
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/ccz5x67
title: CCDC 899409: Experimental Crystal Structure Determination

description: Related Article: Arghya Basu,Sandeep Kumar Dey,Gopal Das|2013|RSC Advances|3|6596|doi:10.1039/C3RA23123B
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/ccz5xlm
title: CCDC 899421: Experimental Crystal Structure Determination

description: Related Article: Ming-Dao Zhang,Chang-Miao Di,He-Gen Zheng|2013|Inorg.Chem.Commun.|27|88|doi:10.1016/j.inoche.2012.10.012
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/ccz5y8b
title: CCDC 899442: Experimental Crystal Structure Determination

description: Related Article: Young-Hyuk Joo, Jin Hyuk Chung, Soo Gyeong Cho, Eun Mee Goh|2013|New J.Chem.|37|1180|doi:10.1039/C3NJ41117F
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: 10.13140/rg.2.2.27239.46247
title: Does epistemological rigorous software correlate positively with simplicity and ease of programming language? Why?
DOI: 10.5517/ccz5y79
title: CCDC 899441: Experimental Crystal Structure Determination

description: Related Article: Young-Hyuk Joo, Jin Hyuk Chung, Soo Gyeong Cho, Eun Mee Goh|2013|New J.Chem.|37|1180|doi:10.1039/C3NJ41117F
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/ccz5y46
title: CCDC 899438: Experimental Crystal Structure Determination

description: Related Article: Young-Hyuk Joo, Jin Hyuk Chung, Soo Gyeong Cho, Eun Mee Goh|2013|New J.Chem.|37|1180|doi:10.1039/C3NJ41117F
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/ccz5y57
title: CCDC 899439: Experimental Crystal Structure Determination

description: Related Article: Young-Hyuk Joo, Jin Hyuk Chung, Soo Gyeong Cho, Eun Mee Goh|2013|New J.Chem.|37|1180|doi:10.1039/C3NJ41117F
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/ccz5y68
title: CCDC 899440: Experimental Crystal Structure Determination

description: Related Article: Young-Hyuk Joo, Jin Hyuk Chung, Soo Gyeong Cho, Eun Mee Goh|2013|New J.Chem.|37|1180|doi:10.1039/C3NJ41117F
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.ccz5zbf
title: CCDC 899475: Experimental Crystal Structure Determination

description: Related Article: Mathan Kumar Shanmugaiah, Kesavan Mokkandi Palsamy, Ravi Lokesh, Indra N. Gandhi, Liviu Mitu, Rajesh Jegathalaprathaban, Rajagopal Gurusamy|2019|Appl.Organomet.Chem.|33|e4762|doi:10.1002/aoc.4762
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/ccz5y35
title: CCDC 899437: Experimental Crystal Structure Determination

description: Related Article: Young-Hyuk Joo, Jin Hyuk Chung, Soo Gyeong Cho, Eun Mee Goh|2013|New J.Chem.|37|1180|doi:10.1039/C3NJ41117F
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/ccz5zjm
title: CCDC 899481: Experimental Crystal Structure Determination

description: Related Article: S. Mathan Kumar, K. Dhahagani, J. Rajesh, K. Nehru, J. Annaraj, G. Chakkaravarthi, G. Rajagopal|2013|Polyhedron|59|58|doi:10.1016/j.poly.2013.04.048
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/ccz5xz0
title: CCDC 899433: Experimental Crystal Structure Determination

description: Related Article: Chunhong Tan, Zhenzhen Xue, Xiao Ma, Yanlong Wang, Yong Wang, Shenming Hu, Tianlu Sheng, Xintao Wu|2013|Inorg.Chem.Commun.|37|144|doi:10.1016/j.inoche.2013.09.049
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/ccz5ytw
title: CCDC 899459: Experimental Crystal Structure Determination

description: Related Article: R.Mohammed,G.Chastanet,F.Tuna,T.L.Malkin,S.A.Barrett,C.A.Kilner,J.-F.Letard,M.A.Halcrow|2013|Eur.J.Inorg.Chem.|2013|819|doi:10.1002/ejic.201201100
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/ccz5yrt
title: CCDC 899457: Experimental Crystal Structure Determination

description: Related Article: R.Mohammed,G.Chastanet,F.Tuna,T.L.Malkin,S.A.Barrett,C.A.Kilner,J.-F.Letard,M.A.Halcrow|2013|Eur.J.Inorg.Chem.|2013|819|doi:10.1002/ejic.201201100
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/ccz5ysv
title: CCDC 899458: Experimental Crystal Structure Determination

description: Related Article: R.Mohammed,G.Chastanet,F.Tuna,T.L.Malkin,S.A.Barrett,C.A.Kilner,J.-F.Letard,M.A.Halcrow|2013|Eur.J.Inorg.Chem.|2013|819|doi:10.1002/ejic.201201100
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/ccz5ypr
title: CCDC 899455: Experimental Crystal Structure Determination

description: Related Article: R.Mohammed,G.Chastanet,F.Tuna,T.L.Malkin,S.A.Barrett,C.A.Kilner,J.-F.Letard,M.A.Halcrow|2013|Eur.J.Inorg.Chem.|2013|819|doi:10.1002/ejic.201201100
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/ccz5yqs
title: CCDC 899456: Experimental Crystal Structure Determination

description: Related Article: R.Mohammed,G.Chastanet,F.Tuna,T.L.Malkin,S.A.Barrett,C.A.Kilner,J.-F.Letard,M.A.Halcrow|2013|Eur.J.Inorg.Chem.|2013|819|doi:10.1002/ejic.201201100
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/ccz5ygj
title: CCDC 899448: Experimental Crystal Structure Determination

description: Related Article: Hassan Hosseini-Monfared, Rahman Bikas, Joaquín Sanchiz, Tadeusz Lis, Milosz Siczek, Jiri Tucek, Radek Zboril, Peter Mayer|2013|Polyhedron|61|45|doi:10.1016/j.poly.2013.05.033
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/ccz5ynq
title: CCDC 899454: Experimental Crystal Structure Determination

description: Related Article: R.Mohammed,G.Chastanet,F.Tuna,T.L.Malkin,S.A.Barrett,C.A.Kilner,J.-F.Letard,M.A.Halcrow|2013|Eur.J.Inorg.Chem.|2013|819|doi:10.1002/ejic.201201100
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/ccz5ydg
title: CCDC 899446: Experimental Crystal Structure Determination

description: Related Article: Hassan Hosseini-Monfared, Rahman Bikas, Joaquín Sanchiz, Tadeusz Lis, Milosz Siczek, Jiri Tucek, Radek Zboril, Peter Mayer|2013|Polyhedron|61|45|doi:10.1016/j.poly.2013.05.033
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/ccz5yfh
title: CCDC 899447: Experimental Crystal Structure Determination

description: Related Article: Hassan Hosseini-Monfared, Rahman Bikas, Joaquín Sanchiz, Tadeusz Lis, Milosz Siczek, Jiri Tucek, Radek Zboril, Peter Mayer|2013|Polyhedron|61|45|doi:10.1016/j.poly.2013.05.033
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/ccz5ycf
title: CCDC 899445: Experimental Crystal Structure Determination

description: Related Article: Hassan Hosseini-Monfared, Rahman Bikas, Joaquín Sanchiz, Tadeusz Lis, Milosz Siczek, Jiri Tucek, Radek Zboril, Peter Mayer|2013|Polyhedron|61|45|doi:10.1016/j.poly.2013.05.033
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/ccz5z03
title: CCDC 899465: Experimental Crystal Structure Determination

description: Related Article: Wenqian Zhang,Jiancan Yu,Yuanjing Cui,Xingtang Rao,Yu Yang,Guodong Qian|2013|Z.Anorg.Allg.Chem.|639|430|doi:10.1002/zaac.201200394
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: 10.13140/rg.2.2.32449.57444
title: Dactylorhiza sambucina
DOI: 10.13140/rg.2.2.35700.16004
title: Military operations directorate march 1974
DOI: 10.5517/ccz5yz1
title: CCDC 899464: Experimental Crystal Structure Determination

description: Related Article: Wenqian Zhang,Jiancan Yu,Yuanjing Cui,Xingtang Rao,Yu Yang,Guodong Qian|2013|Z.Anorg.Allg.Chem.|639|430|doi:10.1002/zaac.201200394
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/ccz5z36
title: CCDC 899468: Experimental Crystal Structure Determination

description: Related Article: Priya P. Netalkar, Sandeep P. Netalkar, Srinivasa Budagumpi, Vidyanand K. Revankar|2014|Eur.J.Med.Chem.|79|47|doi:10.1016/j.ejmech.2014.03.083
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.