Enzyme substrate prediction - where to start?

Question

[SushiRoll]

Hi everyone!

I'm currently working on a project in which a drug is being broken down by a certain species of bacteria. I would like to point the enzyme(s) responsible for such process. According to the refseq of the species, there are several genes that could code for enzymes able to degrade my drug. I would like to know which is the best approach to predict which enzyme is the best candidate. From what I've been reading molecular docking seems to be related to what I'm looking but I honestly don't know where to start. Do you have any recommendations? Or maybe an alternative that is not as complex? I honestly don't need anything fancy, just point with a certain degree of certainty the responsible enzymes.

Many thanks!