Digital Briefs

The following products were on display at the exposition during the American Chemical Society's national meeting in Philadelphia. This is part 2; part 1 was published last month.

Software

Quac Pac 1.1 is a suite of programs that generate high-quality charge states and charges for small molecules and proteins. It includes pK_a state and tautomer enumeration to get correct protonation states, partial charges using multiple models, and electrostatic potential map construction and storage. The software runs on Linux, Windows, Mac OS X, HP/Compaq, IBM, SGI, and SUN UNIX. OpenEye, http://www.eyesopen.com

eHiTS 4.3 is a fast, flexible ligand-docking package that is fully automated, making it suitable for high-throughput screening applications. It is not limited to a predetermined discrete set of dihedral angles. Version 4.3 includes improved multithreading computations, decreasing overall wait times for dockings. eHiTS is available for Linux and SGI platforms. SimBioSys, http://www.simbiosys.ca

DryAdd is designed for polymer chemists who want to understand the effects of changing monomer composition and reactivity. The software models polymerization and cross-linking of polymers to follow molecular weight during reaction. Information on cross-link density and molecular-weight distributions is tied in directly with characterization. DryAdd runs under Windows. Intelligensys, http://www.intelligensys.co.uk

GOLD is a program for calculating the docking modes of small molecules into protein-binding sites. It features a genetic algorithm for protein-ligand docking, full ligand and partial protein flexibility, choice of scoring functions, and a number of constraints to allow greater control over the output solutions. The software is available for Windows and UNIX. Cambridge Crystallographic Data Centre, http://www.ccdc.cam.ac.uk

Molecular Modeling Pro allows researchers to draw 3-D structures as wire frame, dot surface, or shaded spheres and to rotate them in real time. Chemists can optimize structures with MM2, MOLY, or MOPAC; find global minima with conformational analysis or Quick MM2; and calculate more than 100 chemical properties. They can then create chemical databases with structures and calculated properties. The software is compatible with Windows. Norgwyn Montgomery Software, http://www.norgwyn.com

MS Modeling is Materials Studio's modeling and simulation product suite, designed for researchers in chemicals and materials R&D. It provides flexible and validated tools for the study of materials at various lengths and timescales. Researchers can screen a variety of materials and process variables in silico, fail early, and focus on the most promising candidates. Materials Visualizer provides the tools required to construct graphical models of molecules, crystalline materials, and polymers. The software supports Windows, Linux, SGI, and UNIX. Accelrys, http://www.accelrys.com

Version 8.0 of ChemDraw, the chemical drawing software, features a rewritten Struct=Name tool, Floating Periodic Table and Character Map, TLC Plate tool, Structure Perspective tool, and Mass Fragmentation tool. The Struct=Name tool produces the full systematic organic name with proper Cahn-Ingold-Prelog stereochemistry descriptors. The Mass Fragmentation tool presents required numerical values as well as graphical features of possible mass fragments. The software is available for Windows and Macs. CambridgeSoft, http://www.cambridgesoft.com

Arthur Suite V 3.0 is cheminformatics software for reaction planning and archiving as well as for mining databases of information. The suite includes KnowledgeBase, which holds the reaction data, and Reaction Planner applications that help chemists conceive, design, calculate, and record experiments. Arthur permits the viewing of the total chemical synthesis of complex molecules and all components of the syntheses. Reactants, solvents, equipment, and experimental procedures are provided. Synthematix, http://www.synthematix.com

LeadNavigator is a chemically aware spreadsheet that allows chemists to visualize and analyze large sets of chemical, numerical, and textual data. The software provides access to calculators and other tools used for compound prioritization and optimization and offers synchronization between the spreadsheet and a range of graphical views. The spreadsheet supports standard file types; allows substructure searching; and includes the ability to add, delete, and hide columns and rows. The software is compatible with Windows. Lion Bioscience, http://www.lionbioscience.com

Databases

PlusPat contains more than 40 million patent documents from 70 worldwide patenting authorities. It merges the European Patent Office collection with U.S., WIPO, EPO, and Japanese patent information from the early 20th century to the present. More than 12 million English-language abstracts summarize the inventions. The Patent Delivery Service provides the original patents in PDF format. Questel Orbit, http://www.questel.orbit.com

Online

Chemical Abstracts Service has made thousands of early-20th-century articles from American Chemical Society journals and others available online. The enhanced content will enable researchers to access more than 7,000 additional records back to 1900, including those even older than the beginning of Chemical Abstracts. The information is accessible through STN, SciFinder, and SciFinder Scholar. http://www.cas.org

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