From chemistry-request # - at - # server.ccl.net  Sun May  2 11:09:55 1999
Received: from jg1.bchem.temple.edu (jg1.bchem.temple.edu [155.247.44.101])
	by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA25551
	for <CHEMISTRY: at :ccl.net>; Sun, 2 May 1999 11:09:54 -0400
Received: by jg1.bchem.temple.edu (931110.SGI/911001.SGI)
	for CHEMISTRY -A_T- ccl.net id AA18390; Sun, 2 May 99 02:09:45 -0700
Date: Sun, 2 May 99 02:09:45 -0700
From: gabriel*- at -*jg1.bchem.temple.edu (Dr. Jerome L. Gabriel)
Message-Id: <9905020909.AA18390&$at$&jg1.bchem.temple.edu>
To: CHEMISTRY ^at^ ccl.net
Subject: prediction of metabolic breakdown of drugs


I would like to say thank you to all who responded to my inquiry.

"I would appreciate some help in finding references and/or
 computer programs that would help in the prediction of the
 metabolic breakdown of drugs and other pharmacological
 compounds."

RESPONSES

(1) Check  out METABOLITE by MDL.

(2)Prof. Klopman's group at Case Western Reserve University has been developinga software called META to predict xenobiotics metabolism. You may check the
following references:

1. Klopman, G., M. Dimayuga, et al. (1994). "META. 1. A Program for the
Evaluation of Metabolic Transformation of Chemicals." J.  Chem.  Inf.
Comput.  Sci. 34: 1320-1325.
2. Talafous, J., L. Sayre, et al. (1994). "META. 2. A Dictionary Model of
Mammalian Xenobiotic Metabolism." J. Chem. Inf. Comput. Sci. 34: 1326-1333.
3. Klopman, G., M. Tu, et al. (1997). "META 3.  A Genetic Algorithm for
Metabolic Transform Priorities Optimization." J. Chem. Inf. Comput. Sci
37(2): 329-334.

Check his homepage for more information of this program at
http://www.multicase.com.

Meihua Tu
Ph.D. In Computational Chemistry
ROW Sciences, INC
NCTR/FDA


(3)Probably the best program available is META, from MultiCASE, Inc.
(http://www.multicase.com).  The code is explained in a series of papers:
Klopman, Dimayuga & Talafous, J. Chem. Inf. Comput. Sci. 34:1320-25 (1994)
Talafous, Sayre, Mieyal & Klopman, J. Chem. Inf. Comput. Sci. 34:1326-1333
(1994)
Klopman, Tu and Talafous, J. Chem. Inf. Comput. Sci. 37:329-34 (1997)

John Manchester
Staff Scientist, Camitro Corp.
t;877-CAMITRO; f:781-453-1988
john.manchester ^at^ camitro.com