[BioC] 'Cheminformatics in R' workshop at the EBI: 17-18 May 2010

Gabriella Rustici gabry at ebi.ac.uk
Fri Feb 19 21:38:13 CET 2010

Dear Bioconductor user,

We would like to announce that registration is now open for the following

Cheminformatics in R : 17-18 May 2010

Please see


to learn more and to register.

Registration for this workshop closes Monday 3 May 2010, 12 noon GMT.

The workshop includes:

*Day 1*
The R programming environment has emerged as a powerful platform for a
variety of bioinformatics and chemomemtric analyses. However, for
chemometric and cheminformatics problems, the environment does not
natively support manipulation of molecular representations. This session
will describe how the integration of the CDK with R provides the ability
to load, manipulate and analyze chemical structure and associated data
seamlessly within the R environment. The session will start with a brief
R tutorial and then explore the capabilities of the rcdk package using
examples from QSAR modeling and similarity searching. We will also learn
about the rpubchem package that allows one to directly access PubChem
structure and bioassay data from within R. The session will end with a
discussion on how the packages can be extended by writing R or Java code.

Dr. Rajarshi Guha is a research scientist at the NIH Chemical Genomics
Center and has been using R for QSAR modeling and chemical data mining
for the last 7 years.

*Day 2*
In Metabolomics research, many experiments are comprised of hundreds to
thousands of samples. This amount of data requires automated processing.
Several packages in the Bioconductor project are able to analyze mass
spectrometry data, combining powerful statistics and visualization. The
session will focus on the processing of LC/MS profiling data, and
identification of compounds with the Metlin spectral library.

Dr. Steffen Neumann is the head of the Bioinformatics and Mass
spectrometry group at the Institute for Plant Biochemistry in Halle,
where several tools and databases for MS profiling and identification
are developed, including several Bioconductor packages.

Rajarshi Guha, NIH Chemical Genomics Center (R-CDk and R-Pubchem)
Steffen Neumann, AG Massenspektrometrie & Bioinformatik ( XCMS, Rdisop,
H. Paul Benton, Imperial College London.
David Broadhurst, Cork University Maternity Hospital.

There is a charge of £25 per day (£50 if you wish to attend both days)
for this course to cover the cost of refreshments and course material.

*You are welcome to circulate this announcement to interested members
and groups within your institute.*

If you have any questions, please do not hesitate to contact us at
courses at ebi.ac.uk <mailto:courses at ebi.ac.uk>.

Kind regards,

Gabriella Rustici, PhD

Microarray Informatics Team
European Bioinformatics Institute
Wellcome Trust Genome Campus
Cambridge, CB10 1SD
United Kingdom

Email: gabry at ebi.ac.uk

Tel: +44 (0)1223 492539
Fax: +44 (0)1223 494468

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