The Monash University chemists have explained that much of their research was done beforehand, using computer modelling, because equipment is extremely expensive and hard to come by, and because this modelling minimized guesswork it reduced the capital investement greatly. It also reduced the amount of time and money considerably by reducing the amount of research necessarily done with the expensive equipment. To quote Dr Godfrey, "You don't want to spend months testing something that turns out to be worthless."
The determination of its molecular shape was considered a major breakthrough at the time, not only because it is an important molecule in the human body, but also because of its relation to other neurotransmitters and hormones, such as many that dictate the functioning of the motor system, and others that dictate our emotions. It is also one of the simpler neurotransmitters, and so knowing its molecular shape will make it easier to determine that of the more complex ones, as well as paving the way for later research, because it has been proven that it can be done sucessfully.