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PRODUCTS
NEWPRODUCTS
CHEMINFORMATICS
Advanced computational chemistry package
Accelrys has released Discovery Studio 2.5.5, claimed by the company to be the most advanced computational chemistry and biology software application for drug discovery available today. This release, powered by Accelrys Pipeline Pilot (the underlying scientifi c business intelligence and data pipe-lining platform), features new algorithmic developments in the protein modelling area, access to the latest version of the popular Gold docking program (licensed by CCDC), and enhanced usability and performance to meet the demands and challenges of modern drug discovery projects. New and innovative scientifi c protocols include a 3D QSAR method and a protocol for calculating residue electrostatic energy (for predicting protein stability and thermostability). Additional enhancements include two new
LIMS
Flexibility in reporting
LabLogic Systems has released Debra 5.7.7, its LIMS platform for ADME studies. The release provides more fl exibility in reporting data and additional features. For example, reports offer the
same fl exibility for reporting to signifi cant fi gures as previously available for decimal places. In low dose-level calculations, compound received data can now be displayed in micrograms as well as milligrams in the dosing data report. It is also easier to import WBA data from MCID analysis software and treatment
concentrations are displayed to four decimal places on all screens. Similarly, dilutions can be
created in the protein binding module from the designed stage of a stock without having to analyse the existing stock/dilution fi rst, and a full set of standard deviation fi elds has been added. Improvements to the
confi guration of splitting and pooling make the process quicker and easier to set up. The order preferred by each user in the pooling splitting screen is now saved on a user-by-user basis.
www.lablogic.com
Compound structures made easy
Optibrium, a provider of software solutions for drug discovery, has introduced StarVue, a free desktop application enabling scientists to view compound structures and data quickly and conveniently. The application eliminates the need to use expensive plug-ins for Microsoft Excel to examine, sort and search chemistry data sets. This free and easy-to-use
desktop application is specifi cally designed for scientists who want a simple way to load a set of molecule structures and easily browse through the data. StarVue allows users to load, scroll though, sort and manage data, providing
www.scientifi
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user interface ‘discovery guides’, and 64-bit server compatibility that signifi cantly improves the performance of processor-heavy calculations. While Gold provides an in-silico tool for accurately screening compounds, the Accelrys Discovery Studio application completes the solution by providing accurate and sophisticated pre- and post-docking capabilities, such as protein preparation, ligand preparation and advanced analytics.
www.accelrys.com
Enhanced capabilities to SciFinder
Chemical Abstracts Service (CAS), a division of the American Chemical Society, has introduced new enhancements to SciFinder, which will provide more synthetic pathways and improve productivity for researchers working in the chemical, pharmaceutical, biotechnology, and energy
industries. Additional features will advance the pace of research for scientists involved in every aspect of the chemical R&D process. New features scheduled to
launch through the SciFinder web interface in early April will enable users to, fi rstly, create more precise reaction searches – the software can locate more than 13.6 million synthetic preparations and relevant references using Find Additional Reactions. Users can paste structures originally drawn in ChemDraw into SciFinder’s structure drawing editor, use shortcut keys to apply atoms and bonds, and add nodes or bonds and increment bond values using hot click points. There is also direct access to chemical supplier information, an active SciFinder answer set can be combined with one or more saved answer sets, and the software can export bibliographic information into citation software in .ris format.
www.cas.org
the ability to view and manipulate chemical structures. The StarVue application offers two ways to look at data; a traditional table that can be easily confi gured to display data according to user preference, or StarVue’s Molecule View, which summarises all of the data for a compound on a single screen. This visual interface allows users to scroll through the data set and visualise the molecule, offering a highly interactive system to simply fl ick though images of chemical structures. Within StarVue, data can be
organised, sorted and viewed according to the user’s preference. Multiple data sheets can be opened at the same time, while properties can be hidden, allowing users to select what they want to view. The ability to merge data sets together from different sources is a key requirement for scientists when exploring compound data; typically this is very diffi cult to do on the desktop. However, with StarVue merging data sets is simple and there is no practical limit to the amount of data. Compounds can be loaded into
StarVue from SD, SMILES, MOL or CSV fi les, as well as data fi les created with Optibrium’s StarDrop platform. Interesting compounds can be selected from the data set and exported for more detailed investigation and entire data sets or summaries of individual molecules can be printed directly from StarVue. Users can print from table view, which provides a print out of the molecule properties or can print out the specifi c molecule view of a compound.
www.optibrium.com/starvue
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