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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.
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Vogt, M.; Wassermann, A.M.; Bajorath, J. Application of Information—Theoretic Concepts in Chemoinformatics. Information 2010, 1, 60-73.View more citation formats
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.