Subject: CCL: RE: Docking software vithout validation

From: Victor Anisimov <victor^at^outerbanks.umaryland.edu>
Date: 26 Feb 2004 13:35:30 -0500

Hello Everybody,

I just wanted to say that there is no harm if authors are trying to
present their work by using the terms "we are the champions". Indeed,
this is the choice of customers not to buy, the choice of publishers 
not to publish, and so on.

In reality most of the decisions what is good and what is bad are driven by
personal preferences even when the judgment is based on best intentions of
advancement of the science. Do we indeed possess a gold standard in any
area of science or all we have is just best by now but limited experience?

It is nice to have different alternatives. Be sure, one who makes the
choice can always find the way how to make the best choice. Doing 
something right is itself a difficult task but it is much more rewarding 
than limiting the life by imposing the imperative rules.

Finally I wanted to thank Szilva for attracting attention to this
complex but important subject.

With kind regards,
Victor

--
Victor Anisimov
School of Pharmacy
University of Maryland
+1 410 706-7441

>From: Szilveszter Juhos <szilva^at^computer.org </cgi-bin/compose?curmbox=F000000001&a=f5e68ff430b77555632b53127a8dec94&mailto=1&to=szilva^at^computer.org&msg=MSG1077819832.17&start=513122&len=5114&src=&type=x>>
>To: chemistry^at^ccl.net </cgi-bin/compose?curmbox=F000000001&a=f5e68ff430b77555632b53127a8dec94&mailto=1&to=chemistry^at^ccl.net&msg=MSG1077819832.17&start=513122&len=5114&src=&type=x>
>Subject: CCL:Docking software vithout validation
>Date: Thu, 26 Feb 2004 08:36:53 +0100
>
>Dear All,
>
>As flexible docking getting to be an accepted tool in virtual screening,
>it is nice to see the growing number of such software available on the
>market. My only problem is that most of them in the last months comes
>without any validation data stating simply that "we are the champions".
>It is just like walking in from the street and trying to sell something
>without scientific background. Probably it works for double glazing but
>I am pretty sure companies spent months with validation so I would
>encourage them to publish their comparison data. It is true not only for
>docking of course.
>
>The so called "GOLD set" is more or less the "golden standard" of such
>docking studies and easily available, it is even pre-processed for
>docking. So please, please use it and random library sets (as used ie
>with Glide) if possible.
>
>Thanks:
>Szilva
>
>
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