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"Topological Polar Surface Area" (TPSA)
Molecular polar surface area (PSA) is a descriptor showing the correlation with passive molecular transport through membranes, which allows prediction of human intestinal absorption, Caco-2 monolayers permeability, and blood-brain barrier penetration.
The classical method for calculation of PSA requires special software to generate the 3D structures, making the prediction process time-consuming.The "Topological Polar Surface Area" (TPSA) approach (published by J Med Chem. 2000 Oct 5;43(20):3714-7., Ertl P, Rohde B, Selzer P.) allowed the high-throughput calculation of the PSA values and the quick estimation of related transport properties.
The TPSA module of the Pallas frame system provides a quick high-throughput tool for PSA calculation of compound libraries, and the early identification of drug candidates with inappropriate absorption.
Features at a Glance
TPSA is operating under Windows computing platform.
If you need more information about our product, please e-mail CompuDrug International at firstname.lastname@example.org