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.
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:
A zipped version of the software site can be downloaded here.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.