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--- |
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license: mit |
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pretty_name: AggregatorAdvisor |
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dataset_summary: >- |
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Aggregator Advisor identifies molecules that are known-to aggregate or may |
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aggregate in biochemical assays. The approach is based on the chemical |
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similarity to known aggregators, and physical properties. |
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citation: >- |
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@article{Irwin2015, title = {An Aggregation Advisor for Ligand Discovery}, |
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volume = {58}, ISSN = {1520-4804}, url = |
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{http://dx.doi.org/10.1021/acs.jmedchem.5b01105}, DOI = |
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{10.1021/acs.jmedchem.5b01105}, number = {17}, journal = {Journal of Medicinal |
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Chemistry}, publisher = {American Chemical Society (ACS)}, author = {Irwin, |
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John J. and Duan, Da and Torosyan, Hayarpi and Doak, Allison K. and |
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Ziebart, Kristin T. and Sterling, Teague and Tumanian, Gurgen and |
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Shoichet, Brian K.}, year = {2015}, month = aug, pages = {7076–7087} } |
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config_names: |
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- AggregatorAdvisor |
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configs: |
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- config_name: AggregatorAdvisor |
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data_files: |
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- split: test |
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path: AggregatorAdvisor/test.csv |
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- split: train |
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path: AggregatorAdvisor/train.csv |
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language: |
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- en |
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tags: |
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- chemistry |
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- medicinal chemistry |
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- aggregation |
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size_categories: |
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- 10K<n<100K |
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--- |
