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pHSol 1.0 Server

The pHSol 1.0 server predicts pH-dependent aqueous solubility of druglike molecules.

NOTE: documentation is in preparation.

The JME applet (Java Molecular Editor) used below has been provided by courtesy of dr Peter Ertl.

Instructions Output format Article abstract

SUBMISSION

Paste or import molecules in SMIformat:
Construct a molecule:
Enable Java in your browser !
When done ...  

Submit a file in SMI format directly from your local disk:

Submit a file in SDF format directly from your local disk:

Generate graphics           Intrinsic solubility only          

Restrictions:
At most 500 compounds per submission.

Confidentiality:
The compounds are kept confidential and will be deleted after processing.


CITATIONS

For publication of results, please cite:

Prediction of pH-dependent aqueous solubility of druglike molecules.
Niclas Tue Hansen, Irene Kouskoumvekaki, Flemming Steen Jørgensen, Søren Brunak and Svava Ósk Jónsdóttir.
J Chem Inf Model: 46(6): 2601-9, 2006.

View the abstract.


GETTING HELP

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