[phenixbb] XChem compound design: recruiting programmer / software engineer
Frank von Delft
frank.vondelft at sgc.ox.ac.uk
Fri Jan 19 08:59:00 PST 2018
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
The post is linked to the XChem facility
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 procure.
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)
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