Quantum mechanical polar surface area
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چکیده
منابع مشابه
Quantum mechanical polar surface area
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...
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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2012
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-012-9557-y