TopP-S: Software for topological learning predictions of partition coefficient and aqueous solubility

Data Input

Input molecule

Please upload your *.mol2 (<2MB)

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This is optional. A message will be sent to your emal when the job is done.

User guide

TopP-S is a topological learning software to accurately calculate partition coefficient (LogP) and aqueous solubility (LogS)

Your result is a zip file that contains predicted LogP and LogS for the given molecule.

References

1 Kedi Wu, Zhixiong Zhao, Renxiao Wang and Guo-Wei Wei, TopP–S: Persistent Homology-Based Multi-Task Deep Neural Networks for Simultaneous Predictions of Partition Coefficient and Aqueous Solubility, Journal of Computational Chemistry, 39, 1444-1454 (2018) Read

Contact Information

Contact us : wei at math.msu.edu

Webmaster : wukedi at msu.edu

build Data Input

extensionUser guide

TopP-S is a topological learning software to accurately calculate partition coefficient (LogP) and aqueous solubility (LogS)

Your result is a zip file that contains predicted LogP and LogS for the given molecule.

local_libraryReferences

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Data Input

User guide

References

Contact Information