Cheminformatics, e-science and agroecology
My first and very interesting appointment of last week was to attend and speak at a wonderful symposium – Visions of a (Semantic) Molecular Future – held in Cambridge to celebrate the visionary activities of Peter Murray-Rust. Peter long ago recognized the power of computers in helping us to attack complex biochemical problems in drug discovery, and therefore started developing e-science long before it became known as such. The symposium was streamed and will be available online in due time, though since it was tweeted pretty effectively, it is easy to get a feel for events by following the hashtag #pmrsymp. Inspection of the programme suggests that this is probably the first occasion in which both the Chair and Chief Executive of BBSRC have given scientific talks at the same symposium! My own talk focused on the use of semantic technologies to describe biochemical networks in a principled manner, and how such knowledge could assist our understanding of how pharmaceutical drugs get into cells and how this can explain the very clear drug-metabolite similarities that exist. [...]