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README.md
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# Ultra-large docking data:
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These data are from John J. Irwin, Bryan L. Roth, and Brian K. Shoichet's labs. They published it as:
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## Dataset Details
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The compounds are represented as SMILES strings, and are annotated with ZINC IDs, heavy atom count (HAC), and DOCKscore. For convenience we have added
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Crippen cLogP, and topological surface area as calculated by RDKit (using [schemist](https://github.com/scbirlab/schemist)).
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<!-- Provide a longer summary of what this dataset is. -->
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The authors of doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9) carried out a massive
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see if increasing the
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chemical scaffolds that validate in the wet lab.
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They docked libraries of ~100 million molecules to AmpC, a $\beta$-lactamase, and the D$_4$ dopamine receptor. **This dataset contains the
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# Ultra-large docking data: D4 receptor 115M compounds
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These data are from John J. Irwin, Bryan L. Roth, and Brian K. Shoichet's labs. They published it as:
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## Dataset Details
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The compounds are represented as SMILES strings, and are annotated with ZINC IDs, heavy atom count (HAC), and DOCKscore. For convenience we have added molecular weight,
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Crippen cLogP, and topological surface area as calculated by RDKit (using [schemist](https://github.com/scbirlab/schemist)).
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<!-- Provide a longer summary of what this dataset is. -->
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The authors of doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9) carried out a massive docking campaign to
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see if increasing the number of compounds in virtual libraries would increase the number of docking hits that represent new active
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chemical scaffolds that validate in the wet lab.
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They docked libraries of ~100 million molecules to AmpC, a $\beta$-lactamase, and the D$_4$ dopamine receptor. **This dataset contains the
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