From chemistry-request@ccl.net Fri Feb 27 07:39:51 2004 Received: from eos.fwall.u-szeged.hu (eos.fwall.u-szeged.hu [160.114.120.248]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1RCdocS003079 for ; Fri, 27 Feb 2004 07:39:50 -0500 Received: from localhost ([127.0.0.1] helo=eos.fwall.u-szeged.hu) by eos.fwall.u-szeged.hu with smtp (Exim 4.24) id 1AwhIb-0006EF-Ay for chemistry/at/ccl.net; Fri, 27 Feb 2004 13:41:01 +0100 Received: from eos.fwall.u-szeged.hu ([127.0.0.1]) by eos.fwall.u-szeged.hu (SAVSMTP 3.0.0.44) with SMTP id M2004022713410131332 for ; Fri, 27 Feb 2004 13:41:01 +0100 Received: from mail.szote.u-szeged.hu ([160.114.96.63]) by eos.fwall.u-szeged.hu with esmtp (Exim 4.24) id 1AwhIb-0006F2-8M for chemistry/at/ccl.net; Fri, 27 Feb 2004 13:41:01 +0100 Received: from ovrisc.mdche.u-szeged.hu (IDENT:qmailr/at/ovrisc.mdche.u-szeged.hu [160.114.101.224]) by mail.szote.u-szeged.hu (8.9.3/8.8.7) with SMTP id NAA24603 for ; Fri, 27 Feb 2004 13:40:57 +0100 Received: (qmail 20855 invoked by uid 525); 27 Feb 2004 12:40:57 -0000 Received: from localhost (sendmail-bs@127.0.0.1) by localhost with SMTP; 27 Feb 2004 12:40:57 -0000 Date: Fri, 27 Feb 2004 13:40:57 +0100 (CET) From: "Dr. Csaba Hetenyi" To: Szilveszter Juhos cc: chemistry/at/ccl.net Subject: Re: CCL:Docking software vithout validation In-Reply-To: <20040226073653.GB845/at/computer.org> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-SZTE-local: YES X-SZTE-AVcheck: YES X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net 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 ------ Csaba Hetenyi, MSc, PhD Dept. of Medical Chemistry, University of Szeged, 8 Dom ter, Szeged 6720, Hungary