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
(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
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
Check his homepage for more information of this program at
Ph.D. In Computational Chemistry
ROW Sciences, INC
(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
Klopman, Tu and Talafous, J. Chem. Inf. Comput. Sci. 37:329-34 (1997)
Staff Scientist, Camitro Corp.
john.manchester # - at - # camitro.com