Subject: Metals and drugs

From: [email-masked]
Date: Sun, 01 May 1994 12:11:35 -0600 (CST)

Hi,

	I have noticed much discussion about computer-aided drugs design
and related topics over the net in the past, inquiries about success
stories in computer-aided design, etc.  It seems to me as if the overwhelming
majority of these systems are organic (which makes sense since I would imagine
that most drugs are organic and computational methods are most widely developed
for these systems).  Given our interest in computational inorganic chemistry
we are more concerned about developing efficient approaches to inorganic
compounds of a size which one might see in a medicinal application (ca. 50 -
100 atoms).
	There are, of course, numerous metalloproteins and enzymes in which
a metal-containing active site plays an important role, but I was wondering if
there are any commercial drugs that contain metals?  Off the top of my head, 
I can think of platinum anti-cancer drugs and gadolinium MRI contrast agents. 
Are there more?  I would also be interested in drugs designed to coordinate to
metals for example in removal of heavy metals from the body.  Also, are there 
any 'computer-aided drug design success stories' for metal-containing drugs?
Have techniques such as QSAR and CoMFA been applied to metal-containing
systems?
	Thanks, in advance, for any info.

Tom
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Thomas R. Cundari                         
Asst. Professor of Chemistry              
Computational Inorganic Chemistry Lab     
University of Memphis                     Check out Univ. of Memphis
Memphis, TN 38152                         Chem Dept. on the World Wide Web
phone: 901-678-2629                       Organized by Prof. Henry Kurtz
fax:   901-678-3447                       Suggestions? [email-masked]
e-mail: [email-masked]
http://www.memst.edu/chemistry/umchem.html
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From: [email-masked] (Bersuker)
Date: Fri, 6 May 94 17:21:14 CDT

Dear Dr. Cundari: With your message you touched a very sensitive topic because
so far there are no reliable general methods of modeling transition metal systems. I am working now on this topic which requires quite a novel approach. unfortunately, nothing comprehensive is published so far except an abstract and a poster to the 15 Austin Symposium on Molecular Structure (UT at Austin, March 1994).
I would like to ask you to summarize all the replies to your question making them avalable to the interested persons.Regards, Isaac

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Isaac B. Bersuker		 | E-mail: 
Dept. of Chemistry	         | [email-masked]
Univeristy of Texas at Austin    | Vox: (512) 471-4671
Austin, TX 78712 	         | Fax: (512) 471-8696
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