Information-theoretic indices usage for the prediction and calculation of octanol-water partition coefficient.
The paper describes the new prediction method of octanol-water partition coefficient, which is based on molecular graph theory. The results obtained using the new method are well correlated with experimental values. These results were compared with the ones obtained by use of ten other structure correlated methods. The comparison shows that graph theory can be very useful in structure correlation research.
Persona
Marek
M
Faculty of Mathematics and Natural Sciences, The John Paul II Catholic University of Lublin, Al. Racławickie 14, 20-950 Lublin, Poland. sony@forumakad.pl
Kutarov
Vladimir V
VV
Kats
Boris M
BM
Persona
Andrzej
A
Marczewska
Barbara
B
D020003:1-Octanol / Q000737:chemistry*; D000813:Anilides / Q000737:chemistry*; D005544:Forecasting; D008956:Models, Chemical; D012995:Solubility; D013329:Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
D000813:Anilides; D014867:Water; D020003:1-Octanol