Software predicting pKa, logP, logD values and metabolites

Zoltan Deak e.zdeak at sc.bme.hu
Thu Mar 28 16:23:13 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:
ftp.osc.edu/pub/chemistry/software/UNIX/PALLAS/cdrprogs2.01.irix5.2.tar

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:
ftp.osc.edu/pub/chemistry/software/MS-WINDOWS/PALLAS/pallas.zip

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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