cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccz4zgj
title: CCDC 898518: Experimental Crystal Structure Determination

description: Related Article: K.Naktode,R.K.Kottalanka,T.K.Panda|2013|Z.Anorg.Allg.Chem.|639|73|doi:10.1002/zaac.201200426
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/ccz51bh
title: CCDC 898576: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz51cj
title: CCDC 898577: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz518f
title: CCDC 898574: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz519g
title: CCDC 898575: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz516c
title: CCDC 898572: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz517d
title: CCDC 898573: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz5149
title: CCDC 898570: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz515b
title: CCDC 898571: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz5127
title: CCDC 898568: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz5138
title: CCDC 898569: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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/ccz4ydf
title: CCDC 898485: Experimental Crystal Structure Determination

description: Related Article: Kuldeep Mahiya, Ravinder Kumar, Francisco Lloret, Pavan Mathur|2014|Spectrochim.Acta,Part A|133|663|doi:10.1016/j.saa.2014.06.026
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/ccz5116
title: CCDC 898567: Experimental Crystal Structure Determination

description: Related Article: Polly L. Arnold , Emmalina Hollis , Gary S. Nichol , Jason B. Love , Jean-Christophe Griveau , Roberto Caciuffo , Nicola Magnani , Laurent Maron , Ludovic Castro , Ahmed Yahia , Samuel O. Odoh and Georg Schreckenbach|2013|J.Am.Chem.Soc.|135|3841|doi:10.1021/ja308993g
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.2.2.25931.40480
title: Ikkente weaving
DOI: 10.5517/ccz4ybc
title: CCDC 898483: Experimental Crystal Structure Determination

description: Related Article: Kuldeep Mahiya, Ravinder Kumar, Francisco Lloret, Pavan Mathur|2014|Spectrochim.Acta,Part A|133|663|doi:10.1016/j.saa.2014.06.026
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/ccz51ms
title: CCDC 898585: Experimental Crystal Structure Determination

description: Related Article: S.Zheng,M.A.Siegler,J.C.Sanchez,Wen-Tian Fu,S.Bonnet|2013|Eur.J.Inorg.Chem.|2013|1033|doi:10.1002/ejic.201201183
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/ccz51v0
title: CCDC 898592: Experimental Crystal Structure Determination

description: Related Article: Kuppuswamy Arumugam, C. Daniel Varnado Junior, Stephen Sproules, Vincent M. Lynch, Christopher W. Bielawski|2013|Chem.-Eur.J.|19|10866|doi:10.1002/chem.201301247
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.2.2.32661.95202
title: Fine points and pitfalls in military history -Why this scribe could not initially locate 1st Bombay Grenadiers at Miani
DOI: 10.5517/ccz51sy
title: CCDC 898590: Experimental Crystal Structure Determination

description: Related Article: Kuppuswamy Arumugam, C. Daniel Varnado Junior, Stephen Sproules, Vincent M. Lynch, Christopher W. Bielawski|2013|Chem.-Eur.J.|19|10866|doi:10.1002/chem.201301247
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/ccz51tz
title: CCDC 898591: Experimental Crystal Structure Determination

description: Related Article: Kuppuswamy Arumugam, C. Daniel Varnado Junior, Stephen Sproules, Vincent M. Lynch, Christopher W. Bielawski|2013|Chem.-Eur.J.|19|10866|doi:10.1002/chem.201301247
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/ccz51qw
title: CCDC 898588: Experimental Crystal Structure Determination

description: Related Article: Kuppuswamy Arumugam, C. Daniel Varnado Junior, Stephen Sproules, Vincent M. Lynch, Christopher W. Bielawski|2013|Chem.-Eur.J.|19|10866|doi:10.1002/chem.201301247
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/ccz51rx
title: CCDC 898589: Experimental Crystal Structure Determination

description: Related Article: Kuppuswamy Arumugam, C. Daniel Varnado Junior, Stephen Sproules, Vincent M. Lynch, Christopher W. Bielawski|2013|Chem.-Eur.J.|19|10866|doi:10.1002/chem.201301247
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.2.2.33395.95522
title: IMG 20240330 170529
DOI: 10.5517/ccz51gm
title: CCDC 898580: Experimental Crystal Structure Determination

description: Related Article: Deevi Basavaiah, Satpal Singh Badsara,Bharat Chandra Sahu|2013|Chem.-Eur.J.|19|2961|doi:10.1002/chem.201203756
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/ccz51pv
title: CCDC 898587: Experimental Crystal Structure Determination

description: Related Article: Kuppuswamy Arumugam, C. Daniel Varnado Junior, Stephen Sproules, Vincent M. Lynch, Christopher W. Bielawski|2013|Chem.-Eur.J.|19|10866|doi:10.1002/chem.201301247
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/ccz50ch
title: CCDC 898546: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz51fl
title: CCDC 898579: Experimental Crystal Structure Determination

description: Related Article: Deevi Basavaiah, Satpal Singh Badsara,Bharat Chandra Sahu|2013|Chem.-Eur.J.|19|2961|doi:10.1002/chem.201203756
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.15730847
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/ccz509f
title: CCDC 898544: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz50bg
title: CCDC 898545: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz507c
title: CCDC 898542: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz508d
title: CCDC 898543: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz506b
title: CCDC 898541: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz5048
title: CCDC 898539: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz5059
title: CCDC 898540: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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/ccz5026
title: CCDC 898537: Experimental Crystal Structure Determination

description: Related Article: S.Bhattacharya,B.K.Saha|2013|Cryst.Growth Des.|13|606|doi:10.1021/cg301269d
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.