Quantum mechanical polar surface area.
SourceJournal of Computer-Aided Molecular Design, 26, 3, (2012), pp. 311-318
1 maart 2012
Article / Letter to editor
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Physical Chemistry/Biophysical Chemistry
Journal of Computer-Aided Molecular Design
SubjectBioinformatics; NCMLS 7: Chemical and physical biology; Research Programm of Institute for Molecules and Materials
A correlation has been established between the absorbed fraction of training-set molecules after oral administration in humans and the Quantum Mechanical Polar Surface Area (QMPSA). This correlation holds for the QMPSA calculated with structures where carboxyl groups are deprotonated. The correlation of the absorbed fraction and the QMPSA calculated on the neutral gas phase optimized structures is much less pronounced. This suggests that the absorption process is mainly determined by polar interactions of the drug molecules in water solution. Rules are given to derive the optimal polar/apolar ranges of the electrostatic potential.
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