Subject: Quantum Chemistry in Drug Design

From: "Parthiban" <[email-masked]>
Date: Sat, 30 Nov 2002 07:11:34 +0530

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