CCL: PLS implementation?



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/11-6-09




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