We are recruiting a software engineer (or scientific programmer,
or geek-minded scientist, or scientifically-minded geek) to help
us get a lot better at designing compounds from hits from
crystallographic fragment screening.
The post is linked to the XChem
facility at Diamond's beamline I04-1, set up in partnership
with the SGC-Oxford, which is now routinely hosting users every
week, allowing them to find convincing fragment hits with a few
days' worth of experiments. In 2017, over 30 users measured over
35,000 crystals in academic and industrial XChem experiments.
To confront the next bottleneck, namely converting low potency
fragments into high-potency compounds, we are setting up a suite
of easily accessible computational tools that streamline the
obvious yet surprisingly fiddly analyses by which to identify the
most sensible follow-up compounds that are easy to make or
The (initially) two-year post will, in a team of three and
depending on interests, build infrastructure, harden existing
algorithms or help evolve new ones, do web interface design, or
any combination of the above.
The project is seeding a nascent effort, for now aspirationally
code-named CCP-CMC (CompMedChem, http://www.ccp-cmc.org/), to
bring the awesome collaborative ethos of CCP4 and other MX tools
to computational medicinal chemistry.
Recruitment details are here. Deadline is Monday 29 Jan (it's wrong in the link).
Prof Frank von Delft
Principal Beamline Scientist: I04-1
Diamond Light Source
+44 1235 778997 (office: M,T,T)
+44 7471 026103 (mobile)
Principal Investigator: Protein Crystallography
Structural Genomics Consortium
+44 1865 617583 (office: W,F)