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You might be interested in computer-aided drug design [1], in particular computational target prediction. It’s a fairly big field (both in academic research and in commercial application), and not exactly new. This is technically a subfield of molecular biology but that term is extremely broad.

[1] https://en.wikipedia.org/wiki/Drug_design#Computer-aided_dru...

That kind of thing is generally thought of as machine-learning, or AI assisted "Drug Discovery", but there's not a great name for the field at large. Because there are so many different kinds of 'medicine' at this point, there are a number of companies that use similar tools for various definitions of medicine:

Small Molecules: http://www.twoxar.com/ & http://atomwise.com/

Antibodies: http://www.antiverse.io/

Multi-Domain proteins: https://serotiny.bio (my company)

Yes. People are interested in protein-drug interactions (protein ligand in general) as well as drug drug interactions... Small molecule structures (now helped by a fast cryoMR procedure). I bet the fast cryoMR stuff will be adapted to proteins too so we can get very good deep NN ML models in the very near future.