I am writing to inquire about any available software that allows you to
define an enzyme's structure and then predict whether certain compounds
will have binding ability. I apologize if there are a lot of these
programs on the market; I am new to this area of research. It seems to
me, though, that programs should be available that can give you a rough
estimate of whether or not there is any chance of binding based on
shape, charge potentials, etc. If there are programs available, which
ones are the best, in your opinions?