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Polar Surface Area

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

Polar Surface Area (PSA) is formed by polarized atoms of a molecule. It is a descriptor that shows good correlation with passive molecular transport through membranes, and allows estimation of transport properties of drugs. Estimation of Topoligical Polar Surface Area (TPSA) is based on the method described in Ertl et al. The method gives results that are practically identical with the 3D PSA, while calculating TPSA is approximately 100 times faster. This method is more suitable for fast bioavailability screening of large virtual libraries. The TPSA value can be calculated both for the neutral form of the molecule and for the major microspecies at a given pH. The Polar Surface Area Plugin (2D) calculates the descriptor described above.

Options

Exclude sulfur atoms from calculation
If set, S atoms are not taken into account during calculation.
Exclude phosphorus atoms from calculation
If set, P atoms are not taken into account during calculation.
Take major microspecies at pH
Calculates the polar surface area for the major microspecies present at the given pH.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains polar surface area.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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