CCL Home Page
Up Directory CCL pka_logp_demo.txt

    T  O  P    R  E  A  S  O  N  S    T  O    T  R  Y 

                   PALLAS SYSTEM


The most frequent request from our customers in the last three
years was to have an integrated system which can, without much
practice, perform prediction of several physico-chemical parameters
like 
         pKa 
                 logP
                          logD

Now we can offer you an integrated approach.  
THE NAME OF THE SOLUTION IS: PALLAS SYSTEM for WINDOWS. 

I N T E G R A T E D   S O L U T I O N
The PALLAS System has a modular construction. The FRAME module is
for entering chemical structures graphically, and for handling them
in a very convenient way. All other Modules serve for prediction of
different physico-chemical parameters, like the dissociation
constant (pKa), the partition coefficient (logP), the distribution
coefficient (logD). 

S I M P L I C I T Y   &   E F F I C I E N C Y
The only thing you have to do is to enter your compound via a
highly user friendly graphical interface using a mouse. From the
structural information the program can calculate those physico-
chemical parameters the modules of which are installed in your
PALLAS System. 

M U L T I T A S K I N G
During the process of calculation of large sets of compounds, you
can deal with your other tasks, like word processing or any other
application. While you are writing e.g. a letter, the systems
performs calculations and stores results.  

S t o r i n g  a n d  E x p o r t i n g   t h e   R e s u l t s
Predicted values are stored in a database, which makes it possible
to retrieve them whenever you need them. Export option of the
program allows you to save your results into a spreadsheet format
for further data processing.

R e p o r t s    f o r   t h e    M a n a g e m e n t
Either you are working in a laboratory or you have to interpret
reports yourself regularly, you know, that easy to understand
reports are nearly as important as results themselves. The PALLAS
System provides you with clear reports including the chemical
structure and all predicted values of physico-chemical parameters.

W H A T   C A N   O U R   P R O D U C T S  D O   F O R   Y O U  ? 

                      p K a l c 
pKalc for Windows has been developed for those working in chemical,
biochemical, environmental laboratories and who need to measure or
calculate the dissociation constant, the pKa value.  The program
provides assistance with unstable materials and with insufficiently
soluble substances by giving reliable predictions of the pKa values
even for very week acids or bases.
Price: 1490 USD  Academic price: 745 USD

                     P r o l o g P 
The system estimates the logP values of organic compounds in
octanol/water system based on their chemical structure. After the
user has entered the chemical structure, PrologP estimates the logP
value based on three different estimation methods. Besides the
Rekker's fragmental method, the atomic approaches of Broto and the
atomic approach of Ghose are used. The methods of these methods are
combined in order to minimize the error of the estimation.
Price : 890 USD   Academic price: 445 USD

                     P r o l o g D
PrologD is the first commercially-available software program for
predicting logD from the compound's structure. 

If you work at a laboratory which needs octanol/water partition
coefficients (P), you know that in most cases you must work under
fixed pH conditions, because the compound you are working with is
ionizable. The distribution coefficient (D or P apparent) takes the
partitioning of all ionic species of the compound into account.
Many researchers use a simplified method for the calculation of
logD which completely neglects the partitioning of the ionic
species. 
PrologD  more than a simply combines the logP and pKa calculations,
because it also considers the logP of the ionized species, log Pi,
when making it's calculations. PrologD can even predict the log D
of Zwitterions, or compounds with several ionizable groups.
Price :  1950 USD   Academic price: 995 USD

-------------------------------------------------------------
Program in this directory is PALLAS demo version.  It allows you to calculate
pKa and logP values of a given group of compounds and to draw structures
without calculation.

PALLAS was developed by CompuDrug Chemistry Ltd. and this demo version is
freely distributable without any modification.
 
For further information you can contact:
Zoltan Deak
deakz@cdk-cgx.hu

Modified: Wed Nov 23 17:00:00 1994 GMT
Page accessed 8699 times since Sat Apr 17 21:22:40 1999 GMT