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Zenodo
Title:
Distinguishing between pan assay interference compounds (PAINS) that are promiscuous or represent dark chemical matter - data set and prediction models
Dataset
2018
Contributors:
Jasial, Swarit
Gilberg, Erik
Blaschke, Thomas
Bajorath, Jürgen
View online
Zenodo
Title:
AnalogExplorer Program
Software
2014
Contributors:
Zhang, Bijun
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Data sets for orthologous target pair analysis
Dataset
2015
Contributors:
Dimova, Dilyana
Stumpfe, Dagmar
Bajorath, Jürgen
View online
Zenodo
Title:
Drug scaffolds and their structural relationships
Dataset
2015
Contributors:
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Prediction of Compounds in Different Local SAR Environments using ECP
Dataset
2014
Contributors:
Namasivayam, Vigneshwaran
Gupta-Ostermann, Disha
Balfer, Jenny
Heikamp, Kathrin
Bajorath, Jürgen
View online
Zenodo
Title:
Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds
Dataset
2015
Contributors:
Furtmann, Norbert
Hu, Ye
Gütschow, Michael
Bajorath, Jürgen
View online
Zenodo
Title:
Bioactive compound classes from ChEMBL20 for molecular hierarchy
Dataset
2015
Contributors:
Stumpfe, Dagmar
Dimova, Dilyana
Bajorath, Jürgen
View online
Zenodo
Title:
Drug activity data
Dataset
2014
Contributors:
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Data sets for chemoinformatics and computational medicinal chemistry
Dataset
2014
Contributors:
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Data sets of MMP-cliffs, SAR transfer series and RECAP-MMPs
Dataset
2014
Contributors:
Ye Hu
Antonio de la Vega de León
Bijun Zhang
Jürgen Bajorath
View online
Zenodo
Title:
Kinase Inhibitors and Scaffolds
Dataset
2014
Contributors:
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics
Dataset
2014
Contributors:
Gupta-Ostermann, Disha
Bajorath, Jürgen
View online
Zenodo
Title:
A Set of 72 Kinase Inhibitors
Dataset
2014
Contributors:
Balfer, Jenny
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Programs for chemoinformatics and computational medicinal chemistry
Dataset
2014
Contributors:
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Drug-unique scaffolds
Dataset
2014
Contributors:
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Compounds with multi-target activities forming target cliffs and selectivity cliffs
Dataset
2015
Contributors:
Hu, Ye
Bajorath, Jürgen
View online
Zenodo
Title:
Follow-up: Prospective compound design using the ‘SAR Matrix’ method and matrix-derived conditional probabilities of activity
Dataset
2015
Contributors:
Gupta-Ostermann, Disha
Hirose, Yoichiro
Odagami, Takenao
Kouji, Hiroyuki
Bajorath, Jürgen
View online
Zenodo
Title:
BindingDB activity classes
Dataset
2015
Contributors:
Garnett, Roman
Gärtner, Thomas
Vogt, Martin
Bajorath, Jürgen
View online
Zenodo
Title:
31 ChEMBL data sets for regression modeling
Dataset
2015
Contributors:
Balfer, Jenny
Bajorath, Jürgen
View online
Zenodo
Title:
Classification of Binding Modes for Kinase-Inhibitor Complex Structures, 3D Activity Cliffs Formed by Kinase Inhibitors, and Structural Analogues of 3D-Cliff Compounds
Dataset
2014
Contributors:
Furtmann, Norbert
Hu, Ye
Bajorath, Jürgen
View online
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