"the argument here was that to truly engage students it would be necessary to let them find and answer their own questions. I’m not sure how in practice to think about that in terms of drug discovery"

It will be dependent on the level and which questions you ask. We successfully ran a "Dragon's den" 3 week problem based learning session with our students on what one might badge as drug discovery. The important thing was to have an open-ended ('real life') question, but to have a guiding framework. The other really important thing is 'facilitators' - preferably PhD students (or even the next peer level up, which we have plans to implement), who are able to just respond 'why' to the students (more or less). There are lots of tips on how to include this as part of research-style undergrad practicals and we certainly intend to include more and more. I can give you more details, but the best place to start looking for info on PBL and CBL (in the UK) is: http://www.heacademy.ac.uk/physsci/home/pedagogicthemes/pbl

Re: computational thinking - I agree. I've had an increasing realisation that I really need to take more courses on software design and engineering (and who knows, I might be able to join google in the end :) So if you know anything running directed at our target group, let me know! At the moment I have downloaded a pile of itunesU to look at 'when I have time'.