3 years ago

Transductive Ridge Regression in Structure-Activity Modeling

Transductive Ridge Regression in Structure-Activity Modeling
Nicolas Lachiche, Olena Mokshyna, Dragos Horvath, Gilles Marcou, Grace Delouis, Alexandre Varnek
In this article we consider the application of the Transductive Ridge Regression (TRR) approach to structure-activity modeling. An original procedure of the TRR parameters optimization is suggested. Calculations performed on 3 different datasets involving two types of descriptors demonstrated that TRR outperforms its non-transductive analogue (Ridge Regression) in more than 90 % of cases. The most significant transductive effect was observed for small datasets. This suggests that transduction may be particularly useful when the data are expensive or difficult to collect.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/minf.201700112

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