Digital Briefs

Software

EndNote 9 bibliographic management software offers features such as the ability to search online bibliographic databases, organize references and images, and create instant bibliographies. This version enables easy sharing of customized libraries. Its enhanced Unicode enables researchers to import, export, and cite references. EndNote 9 contains 20 new MARC formats that support native-language libraries worldwide. The software is designed for Windows 2000 and XP. Thomson, www.thomson.com

FlexX 2, the latest release of a standard computer program for the prediction of protein-ligand complexes (docking) comes with a user-friendly, all-purpose chemical manipulator for ligand molecules. Intelligent protonation and tautomer generation on-the-fly can now be carried out during the docking process without manual intervention. The program requires only a few seconds per ligand to predict binding modes with high quality. The suite runs in parallel on common platforms (Linux, SGI-IRIX, Sun Solaris, HP-UX, and Windows). BioSolveIT GmbH www.biosolveit.de

Ogham, named after the ancient Irish pictographic alphabet of lines, hash marks, and wedges, is designed to artfully render 2-D Kekule drawings from 3-D structures or connectivity information. The software offers a variety of display controls, such as color, size, use of superatoms, or style of representation for aromatic and dative bonds. Ogham provides a consistent and specifiable orientation of core substructures, making it easy to spot common and alternative moieties in a series of compounds. Ogham is available for Linux, Windows, Mac OS X, and UNIX as a stand-alone application or as a C++ toolkit for in-house or third-party software development purposes. OpenEye, www.eyesopen.com

Molecule Evoluator is a desktop application that generates new molecular structures using evolutionary principles. It supports an interactive search through chemical space by combining the knowledge of the chemist and the power of the computer. Substructures can be fixed to serve as the input for a new set of derivatives. Physicochemical properties, like polar surface area and log P, are calculated on the fly and can be used to tailor the evolution. Structures are easily edited and can be imported from and exported to other software packages. The software runs on modern Windows platforms. Cidrux, www.cidrux.com

Databases

The Public Chromatography Applications Database is a free, limited version of the commercial Chromatography Applications Database that is included with ACD/ChromManager software. The public database contains detailed applications provided by major column vendors. The number of HPLC and GC applications is 4,709. Applications can be searched by chromatographic parameters, structure, substructure, and structure similarity. The search capabilities, the high quality of data, and large number of applications have proven to be a superior resource for chromatographers. Advanced Chemistry Development, www.chromdb.com

The PGM Database comprises a comprehensive collection of physical, mechanical, and chemical data for the platinum group metals (platinum, palladium, rhodium, iridium, osmium, and ruthenium) and their alloys. Users can access information on more than 400 alloys, more than 1,000 diagrams and graphs with more than 9,000 referenced numerical data points, 60 phase diagrams of platinum group metal alloy systems, and more than 600 separate pages of related data. Researchers can also identify materials that meet specified physical, mechanical, and chemical properties. www.platinummetalsreview.com/jmpgm/index.jsp

The Phase Equilibria Diagrams CD-ROM Database V 3.0 contains approximately 20,000 diagrams previously published in 20 phase volumes. Search results are displayed on the same page and list the records returned. Search capabilities allow searches by author, system components, language of original publication, year of original publication, full bibliographic reference of the paper, and figure captions from diagrams published in Phase Equilibria Diagrams printed volumes. American Ceramic Society and National Institute of Standards & Technology, www.nist.gov

Online

The Molinspiration website is an interactive service for calculation of molecular properties relevant to drug design and quantitative structure-activity relationships. Properties calculated include log P, molecular polar surface area, and Rule of Five parameters. The site also allows calculation of the bioactivity of ligands (virtual screening) for the most important drug targets, including ion-channel modulators and kinase inhibitors. Molinspiration Cheminformatics, www.molinspiration.com

The Encyclopedia of Analytical Science covers all facets of the science and practice of analysis. The second edition has been extensively revised in terms of the titles and content and includes comprehensive coverage of techniques used for the determination of elements, compounds, and groups of compounds in physical or biological matrices. The complete work consists of 5,000 pages of content containing more than 600 articles. The added value of online benefits include the ability to locate information by browsing, searching, and dynamic linking. Elsevier, www.info.sciencedirect.com/reference_works

Digital Briefs is written by Janet Dodd , who can be reached at j_dodd@acs.org.