After obtaining a Doctor of Philosophy with a thesis entitled A structural investigation of some compounds showing charge-transfer properties, he became lecturer in chemistry at the (new) University of Stirling and was first warden of Andrew Stewart Hall of Residence.

[4][5][6] In 2002, Peter Murray-Rust and his colleagues proposed an electronic repository for unpublished chemical data called the World Wide Molecular Matrix (WWMM).

[12][13] This is a reference to the long-running British science fiction television series Doctor Who, in which the main character periodically regenerates into a different form, which is played by a different actor.

As of 2014, Murray-Rust was granted a Fellowship by Shuttleworth Foundation in relation to the ContentMine project which uses machines to liberate 100,000,000 facts from the scientific literature.

[14] Murray-Rust is also known for his work on making scientific knowledge from literature freely available, and in such taking a stance against publishers that are not fully compliant with the Berlin Declaration on Open Access.