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README.md
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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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The approach is based on the chemical
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citation: >-
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@article{Irwin2015,
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publisher = {American Chemical Society (ACS)},
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author = {Irwin, John J. and Duan, Da and Torosyan, Hayarpi and Doak, Allison K. and Ziebart, Kristin T. and Sterling, Teague and Tumanian, Gurgen and Shoichet, Brian K.},
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year = {2015},
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month = aug,
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pages = {7076–7087}
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}
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config_names:
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- AggregatorAdvisor
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configs:
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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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---
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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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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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---
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