Title |
A note on utilising binary features as ligand descriptors
|
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Published in |
Journal of Cheminformatics, December 2015
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DOI | 10.1186/s13321-015-0105-3 |
Pubmed ID | |
Authors |
Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen |
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. |
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