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TUTCRIS

On entropy-based molecular descriptors: Statistical analysis of real and synthetic chemical structures

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut1655-1663
Sivumäärä9
JulkaisuJournal of Chemical Information and Modeling
Vuosikerta49
Numero7
DOI - pysyväislinkit
TilaJulkaistu - 27 heinäkuuta 2009
Julkaistu ulkoisestiKyllä
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures and, hence, should not be used to investigate molecular descriptors. Instead, an analysis based on real chemical structures is favorable. Further, we find strong hints that molecular descriptors can be partitioned into distinct classes capturing complementary information.