[discuss ifpsc] Re: Feedback requested re: 5th IFPSC proposal
- From: "Elliott Jr,J. Richard" <elliot1@xxxxxxxxxx>
- To: <discuss-ifpsc@xxxxxxxxxxxxx>
- Date: Tue, 5 Feb 2008 09:57:11 -0500
Andreas makes a very good point. We sacrifice something in terms of
ready recognition of the property we are predicting, however. Is there
some other property, perhaps related to ADME properties of
pharmaceuticals that might be a bit less fully developed? This would
give the best of both worlds.
I still have a doubt about Jonathon's concern regarding the number of
compounds. In the measurements that I have made, the hard part is
getting the apparatus all fresh and re-calibrated. Once that is done,
it is almost a waste to measure just two things. Maybe the price picks
up if you go from five to ten, but I don't see how the price can be very
different for two or five. Having more compounds reduces the element of
winning by wild luck, also mentioned by Andreas. Maybe you like the
element of wild luck, but I think it undermines the seriousness of the
effort.
JRE
-----Original Message-----
From: discuss-ifpsc-bounce@xxxxxxxxxxxxx
[mailto:discuss-ifpsc-bounce@xxxxxxxxxxxxx] On Behalf Of Andreas Klamt
Sent: Tuesday, February 05, 2008 8:13 AM
To: info@xxxxxxxxxxxxxxxxxxx
Cc: discuss-ifpsc@xxxxxxxxxxxxx; fluidproperties@xxxxxxxxxxxxx
Subject: [discuss ifpsc] Re: Feedback requested re: 5th IFPSC proposal
Dear colleagues,
thanks for working out the proposal. Basically we would be happy to
participate in such contest. Nevertheless, I am afraid that
octanol-water partition coefficients are not an optimal target property,
because there is so much experimental data published, and because there
are such good increment methods available as CLOGP. You will have a hard
time finding example molecules which are strongly mispredicted by CLOGP
an which are nevertheless simple enough to be treated by force-fields.
Hence participants would have the predicted CLOGP values as de-facto
experimental values available and then could tune their methods until
they achieve results close to those of CLOGP. Thus they would be quite
sure that they are no more off than about 0.3 log units, which anyway
will be the limit any of the methods can realstically expect to achieve
(obviously, accidentally one can be better).
In this way I am afraid that the contest looses its blind test
character. Why dont you measure the partition coeff. in a different
system, e.g. water-octylaldehyde, or water- benzylalcohol, or similar.
From the modelling perspective this would be of comparable complexity,
but since no good simple increment systems are available for such, one
could be sure that the submissions are blind modelling results.
Sincerely
Andreas
IFPSC schrieb:
> Dear colleagues,
>
> We're making plans for the 5th Industrial Fluid Properties Simulation
> Challenge in 2008. We have posted a problem proposal here:
>
> http://fluidproperties.org/proposal-5th-simulation-challenge
>
> We request that you take a look at the proposal and send feedback and
> suggestions for improvement to ifpsc@xxxxxxxxxxxxxxxxxxx
> <mailto:ifpsc@xxxxxxxxxxxxxxxxxxx> by Feb 15.
>
> (Apologies if you receive this email more than once due to overlap
> between the different email list).
>
> Sincerely,
> The IFPSC Steering Team
>
>
--
------------------------------------------------------------------------
-----
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany
Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9
e-mail: klamt@xxxxxxxxxxxxx
web: www.cosmologic.de
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-----
COSMOlogic
Your Competent Partner for
Computational Chemistry and Fluid Thermodynamics
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