Subject: Re: CCL:Docking software vithout validation

From: "Dr. Csaba Hetenyi" <csaba/at/ovrisc.mdche.u-szeged.hu>
Date: Fri, 27 Feb 2004 13:40:57 +0100 (CET)

I agree Szilveszter's oppinion.
In my view, using commercial modelling (e.g. docking, MD,
etc.) softwares is quite questionable from a scientific point of view.
The main criterion of scientific work is reproducibility. My question: how
is it possible to reproduce scientific results obtained by commercial
softwares which are not available for the whole scientific community???
(That is, if you do not have several thousands of dollars just for yearly
licences you cannot check the reliability of data published with 
commercial softwares by others. Not to speak about the
availability of source codes...)
There are good initiatives, like the AutoDock, GROMACS, etc. projects
(free programs for academic users) which should be considered by
software developers in the future.
Best regards,
Csaba

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Csaba Hetenyi, MSc, PhD
Dept. of Medical Chemistry, University of Szeged,
8 Dom ter, Szeged 6720, Hungary