[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





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