The Health Effects Research Laboratory (HERL) held a symposium in Research
Triangle Park last year, and one of the speakers was Robert C. Jackson,
Agouron Pharmaceuticals, 3565 General Atomics Court, San Diego, CA 92121,
USA. His topic was "Toxicity Prediction from Metabolic Pathway Modeling,"
and in it he made use of a program that he had developed called bioCHIMICA
(if my notes are correct). This program has an extensive data base of
rate equations for various enzymes, presumably in humans (only?) and one
could add on other rate equations as needed. He offered to distribute this
to anyone interested, but he left immediately after giving his talk, so I
couldn't confirm or see what conditions might apply. I haven't followed up
on this since my own research is on xenobiotic metabolism right now, and I
just haven't had the time. If there is sufficient interest, perhaps one of
us (David ?) could contact him and see about putting it into an FTP site
(Darwin ?), so as not to inundate him with requests. Still, for immediate
needs, such as that of Phil Butler, individual contact is probably best.
It looked to be a very nice program and it does output FCCs, etc, though I
think it gets them from numerical differentiation, rather than by a matrix
method. He also had some results that were fairly non-linear w.r.t., large
changes in Vmax's, so he cautioned the audience about the relevance of FCCs.
I would be willing to contact him about placing the program on Darwin, but
I'm still not very net-adept, so someone else would have to take care of
the actual placement.
schlosser at beta.ciit.org