From owner-chemistry@ccl.net Sun Nov 22 10:29:01 2009 From: "Yvonne Martin yvonnecmartin_._gmail.com" To: CCL Subject: CCL: PLS implementation? Message-Id: <-40750-091121110121-21584-f/1wLbKI6HNCQJSswNteEQ/./server.ccl.net> X-Original-From: Yvonne Martin Content-Type: multipart/alternative; boundary=000e0cd5cc729462a90478e39bf7 Date: Sat, 21 Nov 2009 10:54:29 -0500 MIME-Version: 1.0 Sent to CCL by: Yvonne Martin [yvonnecmartin(_)gmail.com] --000e0cd5cc729462a90478e39bf7 Content-Type: text/plain; charset=ISO-8859-1 Joe, Try the SAMPLS program from QCPE. Yvonne Martin On Wed, Nov 18, 2009 at 6:01 PM, Joe Leonard jleonard42-$-gmail.com < owner-chemistry[-]ccl.net> wrote: > > Sent to CCL by: Joe Leonard [jleonard42|gmail.com] > Folks, I would appreciate any pointers to PLS implementations that can > handle much larger number of X variables as compared to Y (to-be-fit) > variables. I recall that PLS was used in 3D QSAR applications because of > its stability in such cases, but it seems that individual implementations > differ in how this statement applies to them... > > 3D QSAR test sets w/ aligned compounds would also be of use - if people are > aware of such collections on-line. But the PLS engine(s) are my primary > search right now... > > Thanks in advance! > > Joe Leonard > jleonard42]=[gmail.com > -- > I have fought a good fight, > I have finished my course, > I have kept the faith. > EFL/11-6-09http://www.ccl.net/chemistry/sub_unsub.shtml> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --000e0cd5cc729462a90478e39bf7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Joe,


Try the SAMPLS program from QCPE.

Yvonne Martin
<= br>
On Wed, Nov 18, 2009 at 6:01 PM, Joe Leonard = jleonard42-$-gmail.com &= lt;owner-chemistry[-]ccl.net&g= t; wrote:

Sent to CCL by: Joe Leonard [jleonard42|gmail.com]
Folks, I would appreciate any pointers to PLS implementations that can hand= le much larger number of X variables as compared to Y (to-be-fit) variables= . =A0I recall that PLS was used in 3D QSAR applications because of its stab= ility in such cases, but it seems that individual implementations differ in= how this statement applies to them...

3D QSAR test sets w/ aligned compounds would also be of use - if people are= aware of such collections on-line. =A0But the PLS engine(s) are my primary= search right now...

Thanks in advance!

Joe Leonard
jleonard42]=3D[gmail.com=
--
I have fought a good fight,
I have finished my course,
I have kept the faith.
EFL/11-6-09




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