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Physical Chemistry

DIGITAL BRIEFS

NEW SOFTWARE AND WEBSITES FOR THE CHEMICAL ENTERPRISE

by Janet Dodd
February 28, 2005 | APPEARED IN VOLUME 83, ISSUE 9

Software


Publicon is software for academic researchers, students, and industry professionals who need to create or publish documents with scientific content. It incorporates intuitive math typesetting technology with templates for chemical equations, special characters, and symbols to produce publication-quality documents. Publicon produces platform-independent files that can be exported to HTML, XML, Latex, or custom formats. It allows full searching within typeset equations for any character, and it features automated reference management for instant bibliographies. Supported platforms are Windows and Mac OS X. Wolfram Research, http://www.wolfram.com

ADME Boxes 2.2 predictors are desktop software modules based on exacting data analyses and carefully built expert models for calculating properties. The PhysChem Box allows users to perform a quick check of several useful physicochemical properties: log P, number of rotatable bonds, H-bond donors, and H-bond acceptors. The Ionization Box predicts principal acid and base pKa values for complex polyelectrolytes and calculates percent fractions of different ionic forms at physiological pH. ADME boxes give users access to compilations of critically evaluated data available in the form of fully searchable and referenced databases. Pharma Algorithms, http://www.ap-algorithms.com

Sprout 6.0 is a de novo ligand-design package that gives users control over the drug design process while allowing for automated options. It takes advantage of parallel-processing environments to reach state-of-the-art computational speeds. The software features exhaustive and systematic coverage of the search space, visualization capabilities, generic skeletons that represent all interesting chemical space, complexity analysis for ranking and pruning structures, and a specific library for peptide generation. Sprout is tuned for Linux and IRIX operating systems. SimBioSys, http://www.simbiosys.ca

Data Mining and Cleaning Components (DMC 2.0) is a toolkit that uses advances in data-mining techniques developed by the Numerical Algorithms Group, a global collaborative network of computer scientists and mathematical experts who work together to solve complex mathematical problems. Features of DMC 2.0 include enhanced data cleaning to resolve the problems of missing, invalid, or incomplete data; advances in outlier identification to determine which data sets are suitable for analysis; memory-efficient multivariate statistical methods; and a wide range of functions for machine learning and pattern recognition. The software is available for Windows, Mac OS X, Linux, AIX, Solaris, and Alpha platforms. NAG, http://www.nag.com

Databases


Chemkey Search is a database of 100,000 references from organic chemistry journals, with particular attention to synthetic methodology, asymmetric synthesis, heterocyclic chemistry, organometallic chemistry, and stereochemistry. Searching generally takes several seconds at most, and the display is instantaneous. Yearly updates that contain 5,000 new references are free. Chemkey Search is available for Macintosh and IBM-compatible computers. Heterodata, http://euch6f.chem.emory.edu/index.html

Online


MSDSonline has been redesigned to give American workers easy and immediate access to more than 1.2 million material safety data sheets (MSDS). OSHA requires any business using or storing chemicals as part of their business process to make MSDS immediately available to their employees. MSDSonline offers a database housing millions of indexed and searchable MSDS documents, which contain the necessary chemical safety information. Searching the MSDSonline database is free to all visitors. http://www.msdsonline.com

The NIST Chemistry WebBook provides users with easy access to chemical and physical property data for chemical species. The data are from collections maintained by the NIST Standard Reference Data Program and from outside contributors. The WebBook system allows users to search for chemical species by various means. Each search type has its own Web page. Currently, 16 search types are available, including formula, chemical name, CAS Registry Number, vibrational energy, electronic energy level, Applet-based structure, file-based structure, structure class, molecular weight, and reaction author. http://webbook.nist.gov/chemistry

FOR ANALYTICAL SYSTEMS

21 CFR Part 11 Software for the Cytomics FC 500 MPL flow cytometer has streamlined set-up and analysis capabilities and automates tube- and microplate-based assays for increased throughput in a secure and validated environment. The module offers password-enforced log-in and inactivity time-outs, complete audit trails, data archival and retrieval, and electronic signatures. Beckman Coulter, http://www.beckmancoulter.com

AC Simdis software for a gas chromatograph offers a range of reports that can be customized to the user's lab requirements, including chromatograms, boiling-point plots, lists of calculation parameters, peak skew and column-resolution parameters, plots of boiling point versus retention time or mass percent, and validation reports. AC Analytical Controls, http://www.simdis.com

Star V8.10 for thermal analysis applications was designed to assist in compliance with 21 CFR Part 11 guidelines. The software provides user identification, access control, electronic records, electronic signatures, and audit trails. It also grants rights for performing certain actions, protects and archives electronic records, freezes documents, and logs relevant user actions. Mettler Toledo, http://www.mt.com


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


 

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