From owner-chemistry@ccl.net Sun Jun 25 15:03:30 1995 Received: from Sol.YorkU.CA for FS300627@Sol.YorkU.CA by www.ccl.net (8.6.10/930601.1506) id OAA18658; Sun, 25 Jun 1995 14:50:54 -0400 From: Received: from Sol.YorkU.CA by Sol.YorkU.CA (PMDF V4.3-7 #10034) id <01HS4KRE1QXC8WWS3M@Sol.YorkU.CA>; Sun, 25 Jun 1995 14:50:45 EST Date: Sun, 25 Jun 1995 14:50:45 -0500 (EST) Subject: Chemical structures as GIF files To: chemistry@ccl.net Message-id: <01HS4KRE3CSY8WWS3M@Sol.YorkU.CA> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Greetings, Does anybody know what chemical drawing programs will allow the user to export a structure as a GIF file. I have tried several options by exporting a file as a WMF file and then use a program to convert WMF to GIF but it doesn't do a good job. Any ideas? Patrick BioMimic From owner-chemistry@ccl.net Sun Jun 25 20:03:35 1995 Received: from dingo.cc.uq.oz.au for M.Dooley@mailbox.uq.oz.au by www.ccl.net (8.6.10/930601.1506) id TAA05506; Sun, 25 Jun 1995 19:52:51 -0400 Received: from localhost by dingo.cc.uq.oz.au with SMTP id AA14326 (5.67a/IDA-1.5 for ); Mon, 26 Jun 1995 09:52:41 +1000 Date: Mon, 26 Jun 1995 09:52:35 +1000 (GMT+1000) From: Michael Dooley X-Sender: ddmdoole@dingo.cc.uq.oz.au To: Compuational Chemistry List Cc: M.Dooley@mailbox.uq.oz.au Subject: Quantitative assessment of novel ligands Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I'm searching for a protocol or recipe of 'vital statistics' to assess novel ligands that i've designed, so that i'll have firm arguments to convince organic chemists to synthesise a molecule. I'm using biosym software + intuition to de novo design ligands for a target with good x-ray data and also have access to Oxford Molecular software. If it might not be possible to roughly predict binding constants for novel compounds that differ greatly from known ligands, are there methods to predict the effects of modifications to known ligands. I'm aware of scoring functions such as Bohm Comput-aided mol des (1994) 243, but I'm not sure if this would be appropriate. Eagerly awaiting any suggestions. Michael Dooley Ph.D. Centre for Drug Design and Development University of Queensland