Cheminformatics and R at the EBI

Finally all the paper work is in place for me to visit the EBI in May to run a hands-on workshop on doing cheminformatics in R. This is part of a two day program. On May 17th I will be discussing the use of the rcdk and rpubchem packages, considering a variety of use cases such as QSAR modeling and fingerprint similarity. I’ll also be touching on the CDK,¬†as that’s the underlying toolkit. The second day, May 18th, run by Stefan Neumann, Paul Benton and David Broadhurst will focus on handling and analyzing mass spectrometry data in R.

I’m really looking forward to this trip and the chance to discuss these packages as well as get feedback on what’s useful and what’s not. If any readers are attending and would like me to cover specific topics, feel free to drop me a line.

I’ll be reaching London on May 14th, visiting some friends and then heading to Hinxton on May 16th.¬†Another reason I’m looking forward to the trip (in addition to some good fish and chips) is that I get to visit Harrogate, where I grew up.

5 thoughts on “Cheminformatics and R at the EBI

  1. Duan Lian says:

    It must be a interesting workshop. I’m quite intested in reading fingerprint data from other programmes and access PubChem dataset in R. See you in hinxton.

  2. Didn’t realize you were at the EBI (just saw your dinner picture). It’ll be great to meet up!

  3. Noel O'Boyle says:

    Looking forward to it. It’s good to see the EBI becoming a cheminformatics hotspot.

  4. Asad says:

    Wow! Welcome to EBI! Kindly let me know if we can meet while you are at EBI…. :-)

  5. Thanks Asad. I plan to get to Hinxton Sat night or Sun morning, so we should be able to meet up at one point

Leave a Reply

Your email address will not be published. Required fields are marked *