Subject: prediction of metabolic breakdown of drugs

From: [email-masked] (Dr. Jerome L. Gabriel)
Date: Sun, 2 May 99 02:09:45 -0700

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
[email-masked]