D3R was an NIH-funded project (1U01GM111528) to assemble and augment informative, high-quality datasets for validation and improvement of methods in computer-aided drug design. Dataset sources were pharmaceutical companies, academic collaborators, and the prior CSAR project.

The data contributors, D3R, and UC San Diego are not liable for, and expressly exclude, all liability for loss or damage however and whenever caused to any user of these data. This exclusion of liability includes, but is not limited to, any special, incidental, consequential, punitive, or exemplary damages. If liability may not be excluded by law, it is limited to actual and direct financial loss to the extent and proportionality it is caused by proved negligence on the part of these parties.

In any publication, presentation or other public disclosure of these data, users are expected to cite D3R and acknowledge the source(s) of the data used. To cite D3R, please list "D3R" or "Drug Design Data Resource". Experimental details of these studies are found in, or cited in, the corresponding D3R Overview papers and/or in articles with DOIs in the associated Spreadsheet.

More information from the D3R project will be available here.

  1. D3R File
    Data
    D3R Title
    Deposition
  2. Drug Design Data Resource Grand Challenge 4 Dataset: CathepsinS
    02/19/23
  3. Drug Design Data Resource Grand Challenge 4 Dataset: BACE1
    02/19/23
  4. Drug Design Data Resource Grand Challenge 3 Dataset: ABL1
    02/19/23
  5. Drug Design Data Resource Grand Challenge 3 Dataset: TIE2
    02/19/23
  6. Drug Design Data Resource Grand Challenge 3 Dataset: JAK2_SC3
    02/19/23
  7. Drug Design Data Resource Grand Challenge 3 Dataset: p38a
    02/19/23
  8. Drug Design Data Resource Grand Challenge 3 Dataset: JAK2_SC2
    02/19/23
  9. Drug Design Data Resource Grand Challenge 3 Dataset: VEGFR2
    02/19/23
  10. Drug Design Data Resource Grand Challenge 3 Dataset: CathepsinS
    02/19/23
  11. Drug Design Data Resource Grand Challenge 2 Dataset: FXR - Farnesoid X Receptor
    05/10/17
  12. Genentech MAP4K4
    05/10/17
  13. AbbVie-CSAR HSP90
    05/10/17
  14. Baker-CSAR DIG-BP
    05/10/17
  15. GSK FactorXA-2
    05/11/17
  16. GSK FactorXA-1
    05/11/17
  17. Abbott Urokinase
    05/10/17
  18. GSK TrmD
    05/10/17
  19. GSK SYK Kinase
    05/10/17
  20. CSAR LpxC
    05/10/17
  21. Sacchettini GlcB
    05/10/17
  22. Vertex ERK2
    05/10/17
  23. Abbott CHK1 Kinase
    05/10/17
  24. CSAR CDK2 Kinase
    05/10/17
  25. CSAR CDK2-CyclinA
    05/10/17

Spreadsheet listing of all D3R datasets, copied from D3R website 4/5/2023.