[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

Dear MXers

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 
<http://www.diamond.ac.uk/Beamlines/Mx/Fragment-Screening.html> 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 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
Oxford University
+44 1865 617583 (office: W,F)

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