Subject: Re: CCL:Quantum Chemistry in Drug Design

From: "Peter Gannett" <[email-masked]>
Date: Sun, 01 Dec 2002 14:42:37 -0500

I would say the problem is more complicated than just the amount of time required for a QC calc/compound.  For example, you can optimized a compound geometry all you want but it is not necessarily the geometry adopted when the molecule is in the active site of an enzyme so there is not much use.  Second, there are simple (minded) methods that clearly ignore a large number of interactions and still come out with useful information.  CoMFA is an example of this.  A rather simple set of compounds (training set of say 20 compounds) provides you with a reasonable ability to predict how to modify/improve on a drug's activity.  It has proven to be a fairly powerful method though computationally, it is very inexpensive.  So, it think the bottom line here that QC will not play an important role until it can be demonstrated that there are compelling reasons to implement it.

Pete Gannett

>>> "Parthiban" <[email-masked]> 11/29/02 08:41PM >>>
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 

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