Computers are routinely used in the drug design process.
Relevant Wiki page here has many examples:
https://en.wikipedia.org/wiki/Drug_design
"Structure based design" is the kind where they start with a target and computer model a molecular bullet to hit it. By the time they get to market, how something was discovered or designed is almost trivia, so finding out the specifics of any one drug's development would usually require a deep dive into its history. In which case it might be concealed as proprietary information by the manufacturer.