Application of Information—Theoretic Concepts in Chemoinformatics
AbstractThe use of computational methodologies for chemical database mining and molecular similarity searching or structure-activity relationship analysis has become an integral part of modern chemical and pharmaceutical research. These types of computational studies fall into the chemoinformatics spectrum and usually have large-scale character. Concepts from information theory such as Shannon entropy and Kullback-Leibler divergence have also been adopted for chemoinformatics applications. In this review, we introduce these concepts, describe their adaptations, and discuss exemplary applications of information theory to a variety of relevant problems. These include, among others, chemical feature (or descriptor) selection, database profiling, and compound recall rate predictions.
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Vogt, M.; Wassermann, A.M.; Bajorath, J. Application of Information—Theoretic Concepts in Chemoinformatics. Information 2010, 1, 60-73.
Vogt M, Wassermann AM, Bajorath J. Application of Information—Theoretic Concepts in Chemoinformatics. Information. 2010; 1(2):60-73.Chicago/Turabian Style
Vogt, Martin; Wassermann, Anne Mai; Bajorath, Jürgen. 2010. "Application of Information—Theoretic Concepts in Chemoinformatics." Information 1, no. 2: 60-73.