Datasets:
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README.md
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The approach is based on the chemical similarity to known aggregators, and physical properties.
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The AggregatorAdvisor dataset contains 12645 compounds from 20 different sources.
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citation: >-
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@article
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config_names:
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- AggregatorAdvisor
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configs:
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The approach is based on the chemical similarity to known aggregators, and physical properties.
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The AggregatorAdvisor dataset contains 12645 compounds from 20 different sources.
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citation: >-
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@article
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{Irwin2015, title = {An Aggregation Advisor for Ligand Discovery},
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volume = {58}, 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
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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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