SCIENCE & TECHNOLOGY
DIGITAL BRIEFS NEW SOFTWARE AND WEBSITES FOR THE CHEMICAL ENTERPRISE
Software FRED 2.1 is the latest release of an accu rate and fast docking program. For every ligand, FRED exhaustively searches all pos sible conformations within a protein ac tive site, filtering for shape complemen tarity and pharmacophoric features. It evaluates its findings via several scoring functions, including ChemScore, ScreenScore, and ChemGauss. A systematic search algorithm predicts binding modes in a re producible manner. FRED docks about a dozen ligand conformers per second per
create applications from software building blocks, also called modules. Researchers can try several ways to convert numerical data into different types of pictures. The IRIS Explorer distribution includes hun dreds of modules, and researchers can add new functions by writing their own mod ules, using the development tools provid
professionals to present search results in re ports or tables and also boosts the ability to search, analyze, visualize, and review sci entific information. The Variable Group (R-Group) Analysis Tool can analyze multicomponent chemical substances. Re searchers can preview substances to en sure the inclusion of relevant structures
from the CAS Registry The software runs under Windows. Chemical Abstracts Service, www.cas.org
Databases The Biomolecular Interaction Net work Database (BIND) Version 37 is ed. The 3-D visualizations created can be manipulated in real time. IRIS Explorer runs on Windows, Linux, SGI, Sun, HP, and IBM systems and is now available on the Mac OS X platform. Numerical Al gorithm Group, www.nag.com processor and performs constrained dock ing, wherein certain pharmacophoric fea tures are guaranteed to be in specific re gions of the active site to allow scientists to take advantage of known structure-ac tivity relationships. The software runs on Linux, Windows, Mac OSX, HP/Compaq, IBM, SGI, and SUN UNIX. OpenEye Sci entific Software, www.eyesopen.com RefViz Version 2 is data visualization and analysis software that enables users#to search multiple online databases simulta neously It analyzes large numbers of ref erences by thematic content and presents an overview of the main topics. The soft ware automatically eliminates duplicate references from different online databas es. It downloads large result sets in back ground mode and informs the user when it's finished. An expanded thesaurus pro vides the ability to identify equivalent terms. The software is available for Mac OSX and Windows. Thomson ResearchSoft, www.researchsoft.com IRIS Explorer 5.2 is a system for visual ization of scientific data with a visual pro gramming interface that enables users to WWW.CEN-0NLI
NE.ORG
GRINSP for Windows Version 1.00 (geometrically restrained inorganic struc ture prediction) is a Monte Carlo code in Fortran for the prediction of inorganic structures built up from defined polyhedra. The software produces structure candi dates for Ν = 3, 4, 5, or 6 in binary com pounds, in ternary compounds mixing tetrahedra and octahedra, and in triangles with octahedra or tetrahedra. The current limitation is that polyhedra be exclusively connected by corners. A. Le Bail, sdpd. univ-lemans.fr/grinsp Quantemol-N is software for predicting how molecules and electrons interact on a quantum subatomic level. It yields data on collision cross-sections, excitation crosssections, and rates for electron collisions with user-defined molecules. Applications include designing plasma-etching process es for semiconductors, controlling the ac tion of lasers, understanding radiation damage in biological tissue, and modeling the behavior of Earth's ionosphere. Quantemol, www.quantemol.com
STN Express with Discover, Analysis Edition, Version 8.0, allows information
available to academic, government, and commercial scientists for free. BIND of fers data that span molecular interactions between proteins, small molecules, and nu cleic acids as well as genetic interaction networks in a standardized format. Tabbed search results are divided into interaction, complex, and pathway categories. OntoGlyph summaries provide researchers with a rapid view of functional, binding, and subcellular localization features. Smallmolecule browse upgrades display key small-molecule information such as LD 50 , logP values, and melting and boiling points. Blueprint, www.blueprint.org
Online S pec Info is a collection of more than 434,000 curated spectra, now available online. It allows users to view, predict, and search spectra in three specialized fields: infrared, nuclear magnetic resonance, and mass spectrometry. Users can search by structure, substructure, complete spectra, individual spectral features, chemical names, and molecular properties. Each en try includes chemical name, molecular for mula, molecular weight, literature refer ence, solvent, standard, and measurement conditions. Wiley InterScience, www. interscience.wiley.com Digital Briefs is written by Janet Dodd, who can be reached
[email protected]. C&EN
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