Subject: reactivity and toxic level

From: sergiusz.kwasniewski.-at-.luc.ac.be
Date: Tue, 23 Sep 2003 08:01:57 +0200

Dear all,

I wonder if there is any way to obtain information on the reactivity and the 
toxic level of organic compounds by means of QC methods. I can imagine that 
e.g. the internal charge distribution could give some insights into the 
reactivity of the system (electron rich or poor). If possible a fast method, 
which is reliable for organic compounds - both conjugated as not conjugated - 
is prefered. Do you have any up-to-date reading in mind on this topic ?

Please let me know. If wanted, I can make a summary.

Dr. Serge Kwasniewski

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From: James Robinson <prsjjr_at_bath.ac.uk>
Date: Tue, 23 Sep 2003 14:36:50 +0100

Sean O'Brien, formerly at Nottingham and now with accelrys I think showed a relationship with HF/3-21G(d) qc calcs and cytochrome P450 activity, at Watoc'02. 

Preclinical work of potential structures that some people contemplate for trials, does involve screening against P450 to check for potential metabolic problems. It is listed under the program as C16, Monday Aug 05 , 2002. 

http://www.watoc02.ch/program.htm

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request_at_ccl.net]On
Behalf Of sergiusz.kwasniewski_at_luc.ac.be
Sent: 23 September 2003 07:02
To: chemistry_at_ccl.net
Subject: CCL:reactivity and toxic level

Dear all,

Dr. Serge Kwasniewski

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