

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]