Subject: RE: Free software on CoMFA

From: "Paul Hawkins" <phawkins{at}tripos.com>
Date: Thu, 27 Nov 2003 12:50:33 -0500

Hello all,

As I noted in a response to the original question Tripos does indeed hold
patents on the use of PLS and similar techniques to derive QSAR's based on
grid-based fields around molecule sets. These patents are in force until
2007 and would prevent use of separate pieces of freeware that generate
GRID-type maps and subsequently perform PLS on this data versus activity.
So, to echo Christoph's caution do not use separate pieces of software to do
this sort of task. If you wish to use the CoMFA approach then please contact
your local Tripos sales representative.

Paul Hawkins
Applications Scientist
Tripos Inc
1699 South Hanley Road
St. Louis MO 63144

Ph: 617-899-4151
E-mail: phawkins{at}tripos.com

www.tripos.com

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request{at}ccl.net]On
Behalf Of Christoph Nimptsch
Sent: Thursday, November 27, 2003 8:00 AM
To: chemistry{at}ccl.net
Subject: CCL:Free software on ComFA

Hello,

as far as I know, Tripos has a patent for using GRID-maps
(www.moldiscovery.com) with general PLS regression techniques.

Am I right?

So be careful not to violate this patent with free software.

Christoph

------------------------------------------
Christoph Nimptsch
Apotheker
Pharmazeutisches Institut
Arbeitskreis Prof. Kovar
Universitdt T|bingen
Auf der Morgenstelle 8
D-72076 Tuebingen
Tel.: 07071 / 29 73047
Fax.: 07071 / 29 2470
mailto:christoph.nimptsch{at}uni-tuebingen.de
------------------------------------------

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