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Digital Briefs

New Software and Websites for the Chemical Enterprise

by Janet S. Dodd
November 21, 2005 | A version of this story appeared in Volume 83, Issue 47

Software

Codessa Pro (Comprehensive Descriptors for Structural and Statistical Analysis) is a program for developing quantitative structure-activity/property relationships (QSAR/QSPR). It integrates mathematical and computational tools to calculate a variety of molecular descriptors on the basis of the 2-D/3-D geometrical structure and/or quantum-chemical wavefunction of chemical compounds, to develop multilinear and nonlinear QSPR models on the chemical and physical properties or biological activity of chemical compounds, to carry out cluster analysis of the experimental data and molecular descriptors, to interpret the developed models, and to predict property values for any chemical compound with known molecular structure. Codessa Pro operates under Windows, AIX, and Solaris platforms. CompuDrug, www.compudrug.com

CHORD software for handling chemical structures accommodates databases of several hundred thousand structures on a laptop computer or on database servers containing many millions of structures. The software includes a suite of functions that can compute fragment-based molecular properties, such as polar surface area, and allows full integration of experimental and computed chemical properties with chemical structures in a relational database. CHORD runs on Linux systems. gNova Scientific Software, www.gnova.com

Systat 11 offers a broad range of simple and enhanced control charts and automated run tests for quality control in chemistry laboratories. It also features Design of Experiment (DOE) methods and sample-size determination. DOE methods include full and fractional factorial designs, such as homogeneous fractional, mixed-level fractional, Box-Hunter, Plackett-Burman, Box-Behnken, Taguchi, Latin Square, and response-surface analysis. The software runs on Windows. Systat Software, www.systat.com

QPat is patent management software for users of all experience levels. It provides access to a database of more than 44 million documents from more than 70 worldwide patenting authorities. Users can search, analyze, and visualize results; order and share patent copies; and watch the market with alerting services. It requires Windows and the Internet. Questel Orbit, www.questel.orbit.com

Empower 2 is management software for chromatography data. It acquires, manages, processes, reports, and distributes data generated by Waters Acquity UPLC and Alliance systems as well as third-party instruments. A single window interface allows scientists to collect, process, customize, and print experimental results. Advanced data and system management tools ensure analytical system availability. The software is available for personal workstations or small groups of scientists or as a network for the entire lab. Waters, www.waters.com

Databases

The Wiley Registry 7th Ed. combined with the NIST 2005 Mass Spectral Library is a collection of more than 461,000 mass spectra. The coverage includes pharmaceuticals, illegal drugs, chemical weapons, environmental pollutants, metabolites, flavors and fragrances, and various compounds of interest. The library features 820,528 chemical names and 222,553 CAS numbers. Wiley & Sons, www.wiley.com

MediChem database contains more than 500,000 compounds in more than 650,000 records from the top 25 medicinal chemistry journals published since 1959. It consists of chemical information (2-D structure, molecular weight, formula, name, SMILES), literature reference (authors, affiliations, title, journal, volume, page), and biological activity information (bioassay, target, activity). It also includes reaction pathways, chemical properties, and toxicological information. A main feature is the ability to search by chemical structure and substructure. CambridgeSoft and GVK Biosciences, www.cambridgesoft.com

Online

Cheminformatics.org is a compilation of 635 links in 90 cheminformatics and computer-aided drug design categories. It lists more than 40 data sets, which contain molecular structures and property data from published papers. Some online similarity searching tools are also available. www.cheminformatics.org .

Internet Browsing

RSS Feeds

The acronym RSS stands for Really Simple Syndication or Rich Site Summary. RSS feeds alert readers when new articles or other features have been posted to their favorite websites.

For an introduction to this topic, go C&ENOnline at www.cen-online.org, click on the RSS button on the bottom of the left column of the home page, and then click on introduction.

Several publishers are now offering feeds.

C&EN Online has an RSS feed for its Latest News items. Click on the RSS button on the bottom of the left column of the home page, www.cen-online.org.

Other ACS publications—The A pages of Analytical Chemistry (pubs.acs.org/journals/ancham), the latest news and A pages of Environmental Science & Technology (pubs.acs.org/journals/esthag), and latest news from the Journal of Proteome Research (pubs.acs.org/journals/jprobs) are available as feeds.

Nature Publishing Group—for chemistry topics, go to www.nature.com/chemistry/index.html and click on RSS feeds at the bottom of the page.

The Royal Society of Chemistry—for advance article feeds, go to www.rsc.org/Publishing/Journals/News/RSSfeeds.asp.


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

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