PharmPK Discussion - Physicochemical properties

• On 16 Dec 1996 at 09:54:58, debay9uk.-at-.ibmmail.com sent the message
  

  
  Dear David,
  
  I would like to ask the members of the PK user group the following question:
  
  "I am interested in computer programs for calculation of log-P values for
  octanol/water or water/membrane partition coefficients or for calculation of
  dissociation constants of acids (pKa). Does somebody have experiences with the
  programs clogP, prologP or PKALC ?"
  
  Thanks and best regards
  
  Bernd Beckermann
  
  

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• On 17 Dec 1996 at 12:38:34, "David S. Farrier" (dfarrier.-a-.bright.net) sent the message
  

  
  At 09:54 AM 12/16/96 -0600, you wrote:
  >PharmPK - Discussions about Pharmacokinetics
  > Pharmacodynamics and related topics
  >
  >Dear David,
  >
  >I would like to ask the members of the PK user group the following question:
  >"I am interested in computer programs for calculation of log-P values for
  >octanol/water or water/membrane partition coefficients or for calculation of
  >dissociation constants of acids (pKa). Does somebody have experiences with
  the programs clogP, prologP or PKALC ?"
  >Thanks and best regards
  >Bernd Beckermann
  >
  *** REPLY ****************************
  
  Dear Bernd,
  
  I have not used the specific software you mentioned, but allow me to suggest
  the following as two possible sources for these as well as for other
  chemistry, PK, lab, analysis, graphics and other scientific software
  applications:
  
  SciTech (1850+ products)
  Tel. (800)-622-3345
  http://www.scitechint.com
  
  WindowChem Software (400+ products)
  Tel. (707)-864-0845
  http://www.windowchem.com
  
  Good shopping.
  
  David
  
  Dr. David S. Farrier
  Summit Research Services
  1374 Hillcrest Drive
  Ashland, OH 44805 USA
  (419)-289-9207
  E-mail: dfarrier.at.bright.net
  Internet:  http://www.bright.net/~dfarrier/
  
  

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• On 17 Dec 1996 at 12:39:25, "Michael B. Bolger" (bolger.aaa.zygote.hsc.usc.edu) sent the message
  

  
  Check out SciLogP from SciVision (http://www.scivision.com/index).  This is
  a very good program that predicts LogP values by using molecular descriptors
  (Bodor, N. et al, . Pharm. Sci. (1992) vol. 81, 272).  It can also be used
  to create a multiple linear regression equation that will predict any other
  biological property that is entered as the training set.  It's easy to use
  and they have provided a downloadable demo.
  
  >"I am interested in computer programs for calculation of log-P values for
  >octanol/water or water/membrane partition coefficients or for calculation of
  >dissociation constants of acids (pKa). Does somebody have experiences with the
  >programs clogP, prologP or PKALC ?"
  >
  * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
  *  Michael B. Bolger, Ph.D.  *  Phone: (213) 342-1442               *
  *  USC School of Pharmacy    *  FAX:   (213) 342-1390               *
  *  Dept. of Pharm. Sci.      *  Internet: bolger.-at-.usc.edu            *
  *  1985 Zonal Ave. PSC 700   *                                      *
  *  Los Angeles, CA  90033    *                                      *
  *  U.S.A.                    *                                      *
  * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
  
  

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• On 19 Dec 1996 at 10:59:21, Sanjeev Kumar (skumar.-at-.unixg.ubc.ca) sent the message
  

  
  > Dear David,
  >
  > I would like to ask the members of the PK user group the following question:
  >
  > "I am interested in computer programs for calculation of log-P values for
  > octanol/water or water/membrane partition coefficients or for calculation of
  > dissociation constants of acids (pKa). Does somebody have experiences
  >with the
  > programs clogP, prologP or PKALC ?"
  >
  > Thanks and best regards
  >
  > Bernd Beckermann
  >
  Dear Bernd,
  
  I would suggest you have a look at the software from Advanced Chemistry
  Development, Inc.  They have a good web site running at
  http://www.acdlabs.com and there you will be able to see a no. of demos
  of useful chemistry software products.
  
  regards
  
  Sanjeev
  
  

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