Volume 85 Issue 41 | p. 47
Issue Date: October 8, 2007

Digital Briefs

New Software and Websites for the Chemical Enterprise
Department: Science & Technology



(1) Minitab 15 is statistical and graphical analysis software that includes features for basic statistics, regression analysis, analysis of variance, statistical process control, measurement systems analysis, multivariate analysis, and simulation and distributions. Release 15 includes capabilities for assigning formulas to columns, improved import/export of data files, file password protection, time functions, line plots, probability distribution plots, and enhanced confidence intervals. The software includes a pictorial gallery of graphics such as scatter plots, histograms, charts, time-series plots, and 3-D graphs. The software runs under Windows. Minitab, www.minitab.com

COSMOmic software models surfactant micelles and biomembranes as inhomogeneous, layered liquids, thereby allowing the calculation of properties such as probability distributions, free-energy profiles, membrane partition coefficients of solutes, and permeability coefficients of solutes through membranes. COSMOmic can deal with neutral or ionic solutes in spherical, cylindrical, or lamellar-type membranes. COSMOmic runs on Windows, Linux, and some UNIX operating systems. COSMOlogic, www.cacheresearch.com/cosmo.html


(2) AlmaKnowledgeServer v2.1 is a literature-mining system that delivers powerful search capabilities and visualization tools. The latest version still allows users to uncover bioentity relationships that exist in more than 8 million PubMed abstracts, but it now includes chemical information and links to external databases. Additional functionality includes query alerts via e-mail, new export options, additional search options, new trend analyses, enhanced graphical information, and new Internet subscription access. Active Motif, www.activemotif.com/aks


(3) eHiTS 6.1 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 6.1 has a new scoring function that takes advantage of temperature factor information provided in PDB files to give a more complete picture of interactions. The new approach uses the probability of the atom position during the statistics collection and provides a scoring function that is smoother. eHiTS 6.1 has an efficient and accurate prescreening tool for virtual high-throughput screening of large databases. eHiTS is available for Linux and SGI platforms and is free to academic users. SimBioSys, www.simbiosys.ca


Science of Synthesis v3.4 is a comprehensive, critical treatment of synthetic chemistry and is now available online. With the upgrade, Science of Synthesis expands to 32 volumes. It has added 60,000 new reactions, bringing its total to 200,000. The system contains significant synthetic methods for all classes of compounds. Newly added content includes chlorine, bromine, and iodine compounds. Science of Synthesis possesses a user-friendly search function that allows substructure, exact structure, reaction, combined keyword, and full-text searches. Within the application, a structure search is quick and easy since users can choose between multiple structure drawing tools. The system is fully compatible with both Windows and Macintosh and supports Internet Explorer, Firefox, and Safari browsers. Thieme Chemistry, www.science-of-synthesis.com

Chemtutor is a website that provides chemistry help for high school or college students. Chemtutor begins with the fundamentals and offers help in the parts of primary chemistry that are generally the hardest for students to grasp. The site's straightforward layout allows users to easily find many topics of interest, including units and measures, atomic structure, reactions, elements, solutions, and kinetics. Within each topic, visitors can learn terms and definitions, take advantage of sample problems, and look over helpful diagrams. Chemtutor, www.chemtutor.com

ChemXSeer is an integrated digital library and database that allows for intelligent search of documents in the chemistry domain and data obtained from chemical kinetics. The database currently addresses chemical entity search, where the tool identifies chemical formulas and names, disambiguates the terms from other general terms, and tags them. Novel similarity scores, ranking functions, and search methods are used to enable searching for chemical entities. ChemXSeer has a tool that automatically identifies tables in digital documents and extracts the contents in the cells of the tables. The metadata are used to link the data to published articles that allow the end-user to search for relevant data. The digital library uses focused crawling and query expansion and rewriting techniques. chemxseer.ist.psu.edu


Stephen M. Trzaska writes Digital Briefs. Information about new or revised electronic products can be sent to d-briefs@acs.org.

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ISSN 0009-2347
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