From chemistry-request@server.ccl.net Mon Sep 11 20:50:15 2000 Received: from web2104.mail.yahoo.com (web2104.mail.yahoo.com [128.11.68.248]) by server.ccl.net (8.8.7/8.8.7) with SMTP id UAA00974 for ; Mon, 11 Sep 2000 20:50:14 -0400 Received: (qmail 26451 invoked by uid 60001); 12 Sep 2000 00:50:09 -0000 Message-ID: <20000912005009.26450.qmail@web2104.mail.yahoo.com> Received: from [63.97.7.140] by web2104.mail.yahoo.com; Mon, 11 Sep 2000 17:50:09 PDT Date: Mon, 11 Sep 2000 17:50:09 -0700 (PDT) From: Jianxin Guo Subject: alignment and QSAR? To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, CCLers, Most of commercial software for 3D or 4D QSAR required for alignment of the molecules. Which is necessary for the field analysis (especially for CoMFA) and 3D descriptors. However, we know the tooplogy of the molecules structure determine the possibility of the alignment.so there must be some mothods to avoid the slow alignment. Are there any good papers for discussing this issue? Even for the alignment, the so-called pharmacophore or template should be used. The idea is similar, which is better? The pharmacophore asked information about the docking packet. so template is simpler as a starting point? Thanks, Jianxin __________________________________________________ Do You Yahoo!? Yahoo! Mail - Free email you can access from anywhere! http://mail.yahoo.com/