Subject: logP summary

From: pballester <[email-masked]>
Date: Fri, 26 Aug 94 09:47:47 EST

Hello,

Thanks to everybody who responded to my question regarding logP calculation 
software.
 Here i is a summary of replies I got to my question.

****************************ANSWERS******************************************

>From [email-masked]  Thu Aug 25 22:51:09 1994

I have used  Hyperchem and chemplus to do LogP calculation of organic
compounds and the agreement is quite good. Chemplus  is a program that
runs under Hyperchem  Autodesk use to market Hyperchem but now is market
directly from Hypercube from Canada.

With my best regars

Carlos
============================================================

>From [email-masked]  Fri Aug 26 07:39:56 1994

Dear Pau

I'm not sure if there is a corresponding program available but there
was recently a good article on the subject :

@article{Klop94 ,
author = "Klopman, G., Li, J.-Y., Wang, S. and Dimayuga, M. ",
title  = "Computer Automated log P Calculations Based on an Extended Group Contr
ibution Approach ",
journal = "Journal of Chemical Information and Computer Sciences ",
year = "1994 ",
volume = "34 ",
pages = "752--781 ",
}

Best wishes

David E. Clark
=============================================================

Hello Pau,

A good commercial PC program for calculating log P  is available from

CheMicro Ltd
Hegedus Gy. u. 6.
H-1136 Budapest
Hungary
phone: (+36-1)-131 3847
fax:   (+36-1)-132 9330

best wishes

                                        Tamas

*****************************************************************************
     Tamas E. Gunda                      phone: (+36-52) 316666 ext 2479
     Research Group of Antibiotics       fax  : (+36-52) 310936
     L. Kossuth University               e-mail: [email-masked]
     POBox 36                                    [email-masked]
     H-4010 Debrecen
     Hungary
*****************************************************************************

=============================================================

>From [email-masked]  Fri Aug 26 03:14:48 1994

From: Hodgkin, Ed
Date: Fri, Aug 26, 1994 8:43 AM
Subject: LogP
To: [email-masked]
Pau

I'm also interested in logP calculation. Can you post a summary of replies to
the CCL please?

Edward Hodgkin
Wyeth Research (UK) Ltd
[email-masked]
=============================================================

Hello Pau,

A good commercial PC program for calculating log P  is available from

CheMicro Ltd
Hegedus Gy. u. 6.
H-1136 Budapest
Hungary
phone: (+36-1)-131 3847
fax:   (+36-1)-132 9330

best wishes

                                        Tamas

*****************************************************************************
     Tamas E. Gunda                      phone: (+36-52) 316666 ext 2479
     Research Group of Antibiotics       fax  : (+36-52) 310936
     L. Kossuth University               e-mail: [email-masked]
     POBox 36                                    [email-masked]
     H-4010 Debrecen
     Hungary
*****************************************************************************
=============================================================

Dear Dr. Ballester;

     CompuDrug Chemistry, Ltd. markets a pretty good Windows-based programme
called "PrologP 5.0" which enables you to estimate log P values for organic
molecules from input structural information.  For more information, contact:

                 Dr. Zoltan Bencz, Marketing Director
                 CompuDrug Chemistry, Ltd.
                 Fuerst Sandor utca 5
                 H-1136 Budapest, Hungary

                 Internet: [email-masked] or [email-masked]
                 FAX-nr: (0036 1) 132-2574

Dr. Bencz is most helpful and fluent in English.  Needless to say, PrologP
5.0 is also in English.  The programme is relatively simple and straightfor-
ward, doesn't require VAX or other expensive, high-power computers/work sta-
tions, and you can learn how to use it rather quickly without the assistance
of a couple of Ph.D. computational chemists standing behind you.  What more
can you ask for?

Best regards,

(Dr.) S. Shapiro
Institute fuer orale Mikrobiologie und allgemeine Immunologie
Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich
Plattenstrasse 11
Postfach
CH-8028 Zuerich, Switzerland

Internet: [email-masked]
FAX-nr: (0041 1) 261'56'83
=============================================================

Try CHEMICALC-2 from QCPE.  Available in PC and VAX (?) versions

  Stephen B. Bowlus, Ph.D.                Computer-Aided Molecular Design
                                          Research Division
  e-mail: [email-masked]               Sandoz Agro, Inc.
  Phone:  + 1 415 354 3904                975 California Ave.
  Fax:    + 1 415 857 1125                Palo Alto, CA 94304
=============================================================

>From [email-masked]  Thu Aug 25 22:51:09 1994

I have used  Hyperchem and chemplus to do LogP calculation of organic
compounds and the agreement is quite good. Chemplus  is a program that
runs under Hyperchem  Autodesk use to market Hyperchem but now is market
directly from Hypercube from Canada.

With my best regars

Carlos
=============================================================

>       Does anybody know of some program or utility to calculate logP
> values for organic compounds. Please E-mail directly to me.
>

I sell a program called MOLGEN which calculates log(p), also,
distribution on surface or in a plane of the molecule.  The latter
calculation is displayable/plottable as a color gradient depiction.  It
can also calculate conformationally/temperature dependency with respect
to log(p).  Henry's constant is being added shortly.

The program is also a full-featured 3-D modelling program and database
with MM2, etc.  There is a demo on ccl.net in
/pub/chemistry/software/MS-DOS/MOLGEN-demo.  Please let me know if I can
be of further assistance.

PS:  I have also used LOGKOW from Syracuse Research, an excellent
program, but lacks the feature set in Molgen.

Eric

_____________________________________________________________________
 J. Eric Slone                         Scientific Consulting Services
                                       Serving Government & Industry Since 1982
 Internet:   [email-masked]
 Compuserve: 73757,2776                "True science teaches, above all, to
 Fax:        (703) 751-6639             doubt, and to be ignorant."
 Voice:      (703) 461-7078                               Miguel do Unamuno
______________________________________________________________________
=============================================================

>From [email-masked]  Thu Aug 25 16:37:32 1994

Dear Pau,
        We have developed a logP calculation model and the paper concering it
has been published in Journal of Chemical Information and Computer Sciences,
1994, Vol. 34, pages 752. I will be gald to send you a reprint if you need.
If you are also interested in the program, you can get in touch with
Dr. Mario Dimayuga at Case Western Reserve Univ (216)368-3699. I am sure
he will be happy to anwser your questions.

Hope this will help.

With my best regards,

--  Ju-Yun Li ---

Department of Chemistry
Case Western Reserve University
Cleveland, Ohio 44106
===========================================================

Computational Chemistry Scientists:

I have seen a number of queries on this forum about hydrophobicity. A new
program to evaluate HYDROPHOBICITY at the atomistic level recently became
available, called HINT. Thanks to Tudor-Ionel Oprea for support comments of
HINT.  This program is based on empirical data and hydrophobic fragment
work of Hansch, Leo, Abraham, and Kellogg.  The program can: calculate log P
(of small molecules and proteins), score ligand/macromolecule and
macromolecule/macromolecule interactions, calculate 3D HYDROPATHY
(hydrophobic + hydrophilic) fields, create hydropathic complementarity
maps, produce unique 3D hydropathic interaction maps, and is interfaced
with InsightII, Sybyl and ChemX.  If you are interested in additional
information or a free trial of this software, please see the file
HINT.note on the CCL archivess (infomeister) or contact me at the address
below.

You can find a comprehensive list of HINT functionality, the references
to publications which describe HINT use, and ordering information in
CCL archives. To get it via mail, send a message:
  select chemistry
  get info/software-packages/HINT.note
to [email-masked]. This file is also available via gopher/anon.ftp/WWW from
the /pub/chemistry/info/software-packages/HINT.note on www.ccl.net:
  gopher www.ccl.net 73 (info/software-packages/Hint.note)
--

        **************  David N. Haney, Ph.D.    ****************
        *  Haney Associates               Phone - 619-566-1127  *
        *  12010 Medoc Ln.                                      *
        *  San Diego, CA 92131            Fax - 619-586-1481    *
        **************  Email - [email-masked]  ***************

============================================================

A public domain program for calculating logP of small molecules is
CHEMICALC-2, available from QCPE for VAX or PC (QCPE 608 or QCMP 129,
respectively).

  Stephen B. Bowlus, Ph.D.                Computer-Aided Molecular Design
                                          Research Division
  e-mail: [email-masked]               Sandoz Agro, Inc.
  Phone:  + 1 415 354 3904                975 California Ave.
  Fax:    + 1 415 857 1125                Palo Alto, CA 94304
==============================================================

Thanks again,

Pau

    Pablo Ballester
    Cubist Pharmaceuticals, Inc.
    24 Emily St.
    Cambridge MA 02139
    E-mail: [email-masked]