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- W2183877761 abstract "It is common in cheminformatics to represent the properties of a ligand as a string of 1’s and 0’s, with the intention of elucidating, inter alia, the relationship between the chemical structure of a ligand and its bioactivity. In this commentary we note that, where relevant but non-redundant features are binary, they inevitably lead to a classifier capable of capturing only a linear relationship between structural features and activity. If, instead, we were to use relevant but non-redundant real-valued features, the resulting predictive model would be capable of describing a non-linear structure-activity relationship. Hence, we suggest that real-valued features, where available, are to be preferred in this scenario." @default.
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- W2183877761 date "2015-12-01" @default.
- W2183877761 modified "2023-09-26" @default.
- W2183877761 title "A note on utilising binary features as ligand descriptors" @default.
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- W2183877761 doi "https://doi.org/10.1186/s13321-015-0105-3" @default.
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