You will be interested to know that Xenosite is the only P450 metabolism predictor that correctly matches my experimental data. I would like to generate the “old” rainbow map for a grant application and learn how to use the algorithm for compound design.
That’s great to hear. Can you clarify a bit more what you are trying to reproduce and how we can help you?
I have a compound that is rapidly metabolized by P450s. The site of metabolism as predicted by XenSite closely matches the results of experimental MetID studies. I am now using Xenosite to design new analogs. However, I do miss the rainbow output for P450 metabolism that was in the earlier deployment of the site. Are you able to provide access to the rainbow output or share the code?