Molecular Informatics
Molecular Informatics
4 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

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.