Software predicting pKa, logP, logD values and metabolites
e.zdeak at sc.bme.hu
Tue Mar 19 14:50:05 EST 1996
CompuDrug has released a collection of powerful tools for making
predictions based on the structural formulae of compounds. It has
a modular structure allowing to attach each prediction module
separately to the system.
- pKalc 3.1 predicts the pKa values of organic compounds.
- PrologP 5.1 computer program predicts the logP values and
- PrologD 2.0 the logD values of the compounds. It is based on the
pKa and logP prediction of the neutral form.
UNIX version has an X-Window-based frame program and the modules can
handle 47 different file formats as input and output file.
You can download the full UNIX version via ftp from:
WINDOWS version called PALLAS has additionally two modules:
- Metabolexpert 10.0 an expert advisory system for the prediction of
the metabolism of exogenous compounds in plants and mammals.
- Hazardexpert 3.0 is a sophisticated software for processing and
evaluating the expected hazardous effects of organic chemical compounds.
Demo version can be retrieved via ftp from:
For more information please check URL
http://www.osc.edu/ccl/pallas.html or contact:
Zoltan Deak, e-mail: e.zdeak at sc.bme.hu
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