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IPA-Metabolomics, Bioconductor 2.1, hg18 (NCBI Build 36), Symyx Draw, FlexX/FlexSIS, GPCR SARfari

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Ingenuity Systems, which offers information solutions for biological and chemical researchers, has introduced IPA-Metabolomics within its Ingenuity Pathways Analysis platform. The launch is designed to help researchers understand metabolomics data in the context of dynamic signaling and metabolic pathways.
 
"With metabolomics research, we have robust approaches for generating data, but it has been challenging to extrapolate biological meaning from that data," Larry Denner, director, McCoy Diabetes Mass Spectrometry Laboratory and Professor of Medicine at University of Texas Medical Branch, said in a statement.
 
Ingenuity Pathways Analysis software supports modeling, analysis, and understanding of biological and chemical systems.
 

 
Bioconductor 2.1 is available here.
 
The release includes 23 new software packages, 97 new metadata packages (AKA annotation packages) and many improvements and bug fixes to existing packages. The 233 software packages in Bioconductor 2.1 are compatible with R 2.6.0 released on October 3.
 

 
The University of California Santa Cruz Genome Bioinformatics Group has released an upgrade of its UCSC Browser for the human genome assembly hg18 (NCBI Build 36) here.
New latest version includes 540 data tables in 59 browser tracks that were migrated from the hg17 browser. The hg17 data coordinates were converted to hg18 coordinates using the UCSC liftOver process.
 

 
Symx and Advanced Chemistry Development have announced the availability of no-charge add-ins to Symyx Draw, previously MDL Draw. The add-ins calculate physical properties, generate IUPAC nomenclature, and predict NMR chemical shifts. Researchers can now increase the power and potential of this popular chemical drawing tool while generating and storing relevant data within the Symyx Isentris environment.
 
The Symyx Draw calculator add-ins should enable researchers to calculate molecular properties such as pK(a), logD, logP and solubility, generate IUPAC names and predict (13)C NMR and (1)H NMR chemical shifts and coupling constants, as well as 2D NMR spectra without leaving the Isentris environment, resulting in smoother workflows and increased productivity.
 
The tool is freely available here.
 

 
Chemical Computing Group has announced the release of the software resulting from its collaboration with BioSolveIT GmbH surrounding FlexX/FlexSIS, a high-precision docking engine. The integration technology will be included in the 2007.09 version of CCG's Molecular Operating Environment .
 
CEOs from both companies said in a statement that they will continue to collaborate in what they see as a trend among life science software providers.
 

 
BioFocus DPI, a Galapagos company, is launching a new version of its GPCR SARfari discovery tool at the American Chemical Society meeting this week in San Diego, California. Following the success of the Kinase SARfari launched in June, GPCR SARfari now also combines chemical and biological GPCR data from both internal and public sources into a single system.
 
The version includes 297 human Class 1 non-olfactory GPCRs, comprehensive names, synonyms and targets for FDA approved drugs and more than 77,000 bioactive GPCR-focused compounds, among other features.

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