The Drugs Won't Work
medium.com
medium.com
This has exceedingly strong analogues to programming, IMO, particularly if one considers a given state of source or object code as an integer. Which, of course, is not how we code, generally, which may have implications for drug discovery, though that would involve understanding drug mechanism and operators in at least a metaphorical if not directly analogous sense to software development.
Large-search-space problems are hard.