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README.md
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---
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license: mit
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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 aggregate in biochemical assays.
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The approach is based on the chemical similarity to known aggregators, and physical properties.
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citation: >-
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@article{Irwin2015,
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title = {An Aggregation Advisor for Ligand Discovery},
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volume = {58},
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ISSN = {1520-4804},
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url = {http://dx.doi.org/10.1021/acs.jmedchem.5b01105},
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DOI = {10.1021/acs.jmedchem.5b01105},
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number = {17},
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journal = {Journal of Medicinal Chemistry},
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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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- 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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---
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