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Environment

Digital Briefs

New Software and Websites for the Chemical Enterprise

by Janet Dodd
January 24, 2005 | A version of this story appeared in Volume 83, Issue 4

Software


CISPro Global Chemical Inventory System is designed to meet the needs of companies with many users in multiple facility locations. The software's framework allows it to operate in regulated and nonregulated environments or in a combination of both for an unlimited number of users. It enables virtually unlimited custom configuration to meet changing and evolving processes and workflows. CISPro has all the necessary tools to accurately track chemicals and supplies and meet safety and regulatory requirements, including bar-code labeling, remote inventory control, document linking, and links to material safety data sheets. ChemSW, http://www.chemsw.com

QMPRchitect allows automated generation of neural network models for the prediction of molecular properties from a user's own data. This program reduces the time needed to create high-quality predictive molecular property models from several months to a few days by combining methods for training artificial neural network models. It gives modelers the ability to investigate numerous architectures in less time than would be required with existing tools. Excellent models can be produced with a minimal amount of user training. The software is compatible with most Windows versions. Simulations Plus, http://www.simulations-plus.com

Databases

PatentExaminer is a patent portfolio management system with analysis and organizing capabilities and data encryption for secure data transmission and access. Groupware features provide corporatewide access to collective knowledge. Users can create and name an unlimited number of work files, feed search results and SDI alerts into work files, archive an unlimited number of records, secure access by data encryption (SSL), and control readers' access to work files. Questel Orbit, http://www.questel.orbit.com

Online


ChemIDplus is a free, Web-based search system that provides access to structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases. It also provides structure searching and direct links to many biomedical resources at NLM and on the Internet for chemicals of interest. The database contains more than 368,000 chemical records, of which more than 206,000 include chemical structures. Records are searchable by name, synonym, CAS Registry Number, molecular formula, classification code, locator code, and structure. National Library of Medicine, http://sis.nlm.nih.gov

The Peptide Resource Page (PRP) is an Internet guide for peptide researchers and suppliers. It includes an alphabetical list of vendors that provide research-scale quantities of custom peptides as well as vendors of amino acids and resins. It presents peptide-related software, including commercial, shareware, and online tools. It lists peptide-related proteomic tools. It also gives educational links and websites of interest to academic and industry scientists. http://www.peptideresource.com

PHARMACEUTICAL APPLICATIONS

KnowItAll 5.0 informatics system allows pharmaceutical researchers to visualize and compare numeric data between multiple databases, as is needed to compare predicted values to experimental laboratory results and visualize the relationships between different experimental values. Users can select any two property fields from multiple databases for comparison. Once the researcher selects the fields to be compared, the CompareIt application generates a scatter-plot diagram of one variable versus the other. Selecting any point or group of points will immediately display the compounds associated with that record, with an easy pop-up view of all the data associated with the compound. The software is compatible with Windows. Bio-Rad, http://www.bio-rad.com

Vcharge is a tool for computer-aided drug design. It calculates accurate, conformation-independent, ab initio-like partial atomic charges for druglike compounds in about 0.1 second per compound. It is useful for a wide range of modeling and quantitative structure-activity relationship applications. Vcharge is parameterized for molecules composed of the following elements: hydrogen, carbon, oxygen, nitrogen, phosphorus, sulfur, fluorine, chlorine, bromine, and iodine. The software is available for Linux and Windows. University of Maryland Biotechnology Institute, http://www.verachem.com

Omega 1.8 generates multiconformer structure databases suitable for use with the large libraries required for computer-aided drug design. It can conformationally expand druglike molecules in fractions of a second, yielding a throughput of hundreds of thousands of compounds per processor per day. It generates conformational ensembles that include the bioactive conformer. The software runs on Linux, Windows, Mac OS X, as well as HP/Compaq, IBM, and UNIX platforms. OpenEye Scientific Software, http://www.eyes open.com

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

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