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.
- D3R FileDataD3R TitleDeposition
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Drug Design Data Resource Grand Challenge 4 Dataset: CathepsinS02/19/23
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Drug Design Data Resource Grand Challenge 4 Dataset: BACE102/19/23
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Drug Design Data Resource Grand Challenge 3 Dataset: ABL102/19/23
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Drug Design Data Resource Grand Challenge 3 Dataset: TIE202/19/23
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Drug Design Data Resource Grand Challenge 3 Dataset: JAK2_SC302/19/23
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Drug Design Data Resource Grand Challenge 3 Dataset: p38a02/19/23
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Drug Design Data Resource Grand Challenge 3 Dataset: JAK2_SC202/19/23
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Drug Design Data Resource Grand Challenge 3 Dataset: VEGFR202/19/23
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Drug Design Data Resource Grand Challenge 3 Dataset: CathepsinS02/19/23
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Drug Design Data Resource Grand Challenge 2 Dataset: FXR - Farnesoid X Receptor05/10/17
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Genentech MAP4K405/10/17
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AbbVie-CSAR HSP9005/10/17
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Baker-CSAR DIG-BP05/10/17
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GSK FactorXA-205/11/17
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GSK FactorXA-105/11/17
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Abbott Urokinase05/10/17
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GSK TrmD05/10/17
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GSK SYK Kinase05/10/17
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CSAR LpxC05/10/17
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Sacchettini GlcB05/10/17
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Vertex ERK205/10/17
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Abbott CHK1 Kinase05/10/17
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CSAR CDK2 Kinase05/10/17
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CSAR CDK2-CyclinA05/10/17
Spreadsheet listing of all D3R datasets, copied from D3R website 4/5/2023.