Digital Briefs

Software

EON 1.0 is a program that screens databases of molecules for electrostatic similarity to a lead compound. EON compares electrostatic potential maps of aligned molecules and determines a rigorous Tanimoto measure for the comparison, so that the queried molecules can be quickly sorted according to similarity. The software runs on Linux, Windows, and Mac OS X, as well as HP/Compaq, IBM, and UNIX platforms. Open Eye Scientific Software, http://www.eyesopen.com

Progenesis is software for enhanced 2-D gel analysis in high-throughput proteomics. It controls gel-running and gel-image quality and provides high sensitivity for low-level protein expression and enables researchers to identify real changes in protein expression from large amounts of data. The latest enhancements include Cross Stain Analysis technology, allowing users to analyze multiplexed 2-D gels containing an internal standard. Other features include the Intelligent Noise Correction Algorithm (INCA), which controls the effect of image noise to drive accurate analysis. This feature, coupled with Data Quality Control (Data QC), provides the user with a statistical measure of whether changes in spots are significant compared to the overall quality of the gel. Nonlinear Dynamics, http://www.nonlinear.com

NAGWare f95 Compiler for Windows 4.2 is designed for chemists who seek very clean and portable Fortran code in a Windows environment. This compiler has many innovations for error detection and supports the Fortran 95 language in its entirety, High-Performance Fortran, and legacy Fortran 77 code, as well as Fortran 2003 standards for allocatable components and for IEEE Floating Point Exception Handling. It includes optional run-time checking of array bounds, pointer association, and procedure arguments. Error messages are informative rather than cryptic and usually contain context information to assist in identifying and rectifying problems. Numerical Algorithm Group, http://www. nag.co.uk

DecisionSite 8 helps technical and business professionals make data-driven decisions faster. It gives users an intuitive way to visually interrogate complex data from any source, capture and automate analysis processes, and collaborate on analysis results and methods. Unlike statistical software or application-specific products, DecisionSite allows scientists, engineers, and business analysts to detect outliers, find trends, and understand correlations across a diversity of data without the need to study numerical methods or comb through stacks of manuals. The latest release has a host of improvements to both the server and client that enhance performance and productivity. The client is a Windows application, and the server runs on Windows, Solaris, AIX, and Linux. Spotfire, http://www. spotfire.com

OmniRIM is a modular suite of state-of-the-art records management software that effectively manages and tracks organizations' files, boxes, documents, and any other media from creation through to destruction. The system integrates seamlessly with organizations' host systems and can be customized to meet specific business requirements. InfoRMS is a service that uses OmniRIM to locate and manage tangible records within an organization. InfoRMS also provides records accountability, total management of record and document storage centers, and cost-center charge-back functions. The system uses automatic ID tag technology such as bar codes to streamline the records-handling process. InfoRMS is especially beneficial to regulated industries, such as pharmaceutical, food processing, and chemical businesses. OmniRIM is Web and Windows based. OmniRIM, http://www.omnirim.com; Rusco, http://www.rusco services.com

Databases

ADME/Tox databases contain measured properties for a broad range of chemical compounds and cover seven end points, including blood-brain barrier, human intestinal absorption, log D, log P, mutagenicity, plasma-protein binding, and water solubility. These 13 databases are the result of internal literature research and external collaboration with various scientific groups. Bio-Rad, http://www.bio-rad.com

Online

Chromatography Online is a series of online reference books along with a search engine. Current titles are "Principles and Practice of Chromatography," "Gas Chromatography," "Liquid Chromatography," "Gas Chromatography Detectors," "Liquid Chromatography Detectors," "Plate Theory and Extensions," "The Mechanism of Chromatographic Retention," "The Thermodynamics of Chromatography," "Dispersion in Chromatography Columns," "Extra Column Dispersion," and "Preparative Chromatography." http://www.chro matography-online.org

The Common Molecules collection presents molecules that are considered common on the basis of their general uses worldwide, their application in chemistry classrooms, or the interest they spark because of their fascinating structural properties. Clicking on a category reveals thumbnail images of molecules in the category. Categories include Simple Molecules, Ions, and Elements; Biochemical Molecules; Minerals and Gems; Natural Products; Environmental Molecules; Plant Molecules; Medicinal Molecules; and Macromolecules. Clicking on the molecule name provides information about the molecule and a Java applet of the molecule in 3-D. The structural data were obtained by X-ray crystallography. http://www.reciprocalnet.org/common/index.html

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