Question: 'Cheminformatics in R' workshop at the EBI: 17-18 May 2010
gravatar for Gabriella Rustici
8.8 years ago by
Gabriella Rustici60 wrote:
Dear Bioconductor user, We would like to announce that registration is now open for the following workshop: 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. *Speakers* Rajarshi Guha, NIH Chemical Genomics Center (R-CDk and R-Pubchem) Steffen Neumann, AG Massenspektrometrie & Bioinformatik ( XCMS, Rdisop, CAMERA) 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 <mailto:courses at="""">. Kind regards, Gabriella -- Gabriella Rustici, PhD Microarray Informatics Team European Bioinformatics Institute Wellcome Trust Genome Campus Hinxton Cambridge, CB10 1SD United Kingdom Email: gabry at Tel: +44 (0)1223 492539 Fax: +44 (0)1223 494468
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