RE: Free software on CoMFA

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}
 -----Original Message-----
 From: Computational Chemistry List [mailto:chemistry-request{at}]On
 Behalf Of Christoph Nimptsch
 Sent: Thursday, November 27, 2003 8:00 AM
 To: chemistry{at}
 Subject: CCL:Free software on ComFA
 as far as I know, Tripos has a patent for using GRID-maps
 ( with general PLS regression techniques.
 Am I right?
 So be careful not to violate this patent with free software.
 Christoph Nimptsch
 Pharmazeutisches Institut
 Arbeitskreis Prof. Kovar
 Universitdt T|bingen
 Auf der Morgenstelle 8
 D-72076 Tuebingen
 Tel.: 07071 / 29 73047
 Fax.: 07071 / 29 2470
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