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- Title
A note on utilising binary features as ligand descriptors.
- Authors
Mussa, Hamse Y.; Mitchell, John B. O.; Glen, Robert C.
- 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.
- Subjects
CHEMINFORMATICS; STRUCTURE-activity relationships; BINOMIAL distribution; MOLECULAR structure of ligands; BINARY number system
- Publication
Journal of Cheminformatics, 2015, Vol 7, p1
- ISSN
1758-2946
- Publication type
Article
- DOI
10.1186/s13321-015-0105-3