From chemistry-request@server.ccl.net Fri Nov 29 20:40:26 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gAU1eNi25809 for ; Fri, 29 Nov 2002 20:40:24 -0500 Received: from ms.jubilantbiosys.com (localhost.localdomain [127.0.0.1]) by jubilantbiosys.com (8.11.6/8.11.6) with ESMTP id gAU1fY230985; Sat, 30 Nov 2002 07:11:36 +0530 From: "Parthiban" To: qsar_society@accelrys.com;chemistry@ccl.net;; Subject: Quantum Chemistry in Drug Design Date: Sat, 30 Nov 2002 07:11:34 +0530 Message-Id: <20021130014134.M78797@jubilantbiosys.com> X-Mailer: Open WebMail 1.71 20020827 X-OriginatingIP: 203.90.86.61 (parthi.s) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Dear Friends: While several QSAR related techniques and methodologies are appearing in drug design Journals, very few talk about the more accurate quantum chemical methods in drug design arena. * What are the bottlenecks for the quantum chemical methods to get into the area of drug design. * For small molecules QC methods plays greater role, but for handling drug- like molecules and handling several thousands of compounds, QC methods do not see the limelight (correct me if i am wrong). Is the CPU-intensiveness alone is the reason. Or is there any some conceptual gap in this. [ I hear someone saying CPU-intensive is the reason and one has to wait for months to get results ] * Based on your experience/insight, can you think of some timeframe, say 5 years, 10 years down the line, Quantum chemical methods would play a major role in the area of lead identification/optimization, or would you say "prediction of future is difficult!". I look forward to reading your views. Thanks. S. Parthiban Jubilant Biosys Ltd. http://www.jubilantbiosys.com