21 results returned

1. 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

2. Title: AnalogExplorer Program

   Software 2014

   Contributors:

   • Zhang, Bijun
   • Hu, Ye
   • Bajorath, Jürgen

   View online

3. Title: Data sets for orthologous target pair analysis

   Dataset 2015

   Contributors:

   • Dimova, Dilyana
   • Stumpfe, Dagmar
   • Bajorath, Jürgen

   View online

4. Title: Drug scaffolds and their structural relationships

   Dataset 2015

   Contributors:

   • Hu, Ye
   • Bajorath, Jürgen

   View online

5. 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

6. 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

7. Title: Bioactive compound classes from ChEMBL20 for molecular hierarchy

   Dataset 2015

   Contributors:

   • Stumpfe, Dagmar
   • Dimova, Dilyana
   • Bajorath, Jürgen

   View online

8. Title: Drug activity data

   Dataset 2014

   Contributors:

   • Hu, Ye
   • Bajorath, Jürgen

   View online

9. Title: Data sets for chemoinformatics and computational medicinal chemistry

   Dataset 2014

   Contributors:

   • Hu, Ye
   • Bajorath, Jürgen

   View online

10. 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

11. Title: Kinase Inhibitors and Scaffolds

    Dataset 2014

    Contributors:

    • Hu, Ye
    • Bajorath, Jürgen

    View online

12. 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

13. Title: A Set of 72 Kinase Inhibitors

    Dataset 2014

    Contributors:

    • Balfer, Jenny
    • Hu, Ye
    • Bajorath, Jürgen

    View online

14. Title: Programs for chemoinformatics and computational medicinal chemistry

    Dataset 2014

    Contributors:

    • Hu, Ye
    • Bajorath, Jürgen

    View online

15. Title: Drug-unique scaffolds

    Dataset 2014

    Contributors:

    • Hu, Ye
    • Bajorath, Jürgen

    View online

16. Title: Compounds with multi-target activities forming target cliffs and selectivity cliffs

    Dataset 2015

    Contributors:

    • Hu, Ye
    • Bajorath, Jürgen

    View online

17. 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

18. Title: BindingDB activity classes

    Dataset 2015

    Contributors:

    • Garnett, Roman
    • Gärtner, Thomas
    • Vogt, Martin
    • Bajorath, Jürgen

    View online

19. Title: 31 ChEMBL data sets for regression modeling

    Dataset 2015

    Contributors:

    • Balfer, Jenny
    • Bajorath, Jürgen

    View online

20. 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