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Environment

Digital Briefs

New Software and Websites for the Chemical Enterprise

by Janet S. Dodd
May 29, 2006 | A version of this story appeared in Volume 84, Issue 22

Software

MassWorks software improves mass accuracy by up to 100 times, even on conventional mass spectrometers of unit mass resolution. By combining novel calibration techniques with sound mathematical principles, the software provides significant improvements to all types of MS data, both high and low resolution. It also yields effective noise filtering, quantitation precision and accuracy, unbiased baseline correction, unambiguous and parameter-free peak picking, and automatic and unbiased MS spectral alignment. The software runs under Windows. Cerno Bioscience, www.cernobioscience.com

Rachel is designed to streamline the task of lead optimization. Starting from a ligand-receptor structure, the software performs automated combinatorial optimization of lead compounds by systematically derivatizing user-defined sites on the ligand. These compounds are conformationally searched within the active site and evaluated. Only those that bind tightly with the receptor are retained. This new population of compounds is then processed to form the next generation of derivatives. Over time, a lead compound is iteratively refined into a set of high-affinity structures. Because chemical fragments are obtained directly from personal, corporate, or commercial databases, the chances of obtaining synthetically accessible results are good. Rachel is compatible with SGI, IRIX, and Linux. Tripos, www.tripos.com

CosmoTherm V 2.1 is an advanced software tool that estimates the thermodynamic properties of pure compounds and mixtures through an ab initio methodology. It can handle complex compounds with unusual functional groups. Unlike programs based on group contribution or other fragment prediction methods, this software can produce results for chemicals for which no empirical data exist. These capabilities make the software useful for chemists and engineers involved in areas of R&D such as separation processes, reaction engineering, drug discovery and design, environmental science, and toxicology. This program runs on almost all Windows, Linux, and UNIX systems. Technical Database Services, www.tds.cc

Trident is a suite of molecular modeling software for medicinal chemistry. Scientists can build, import, and display molecules and determine conformation and conformer distributions. They can prepare libraries of the minimum number of conformers required to span conformational space. Molecular structures and energies can be calculated and analyzed, electronic and quantitative structure-activity relationship properties can be determined, and regression analyses can be performed. The software runs on Windows. Wavefunction, www.wavefun.com

PrecisionCure assists formulators, chemists, lab technicians, and manufacturers in the creation and evaluation of formulations and manufacturing processes for radiation-curing applications. One of its modules, PrecisionData, is a database that contains detailed information on materials and equipment. Another module, PrecisionForm, allows users to create and evaluate formulations under industry-realistic conditions. The software runs on Windows. PrecisionCure, www.precisioncure.com

Online

The Chemistry Unpublished Papers Forum is a new website for the collection of all attempted reactions, procedures, and experiments that have not been published in the ordinary literature for any number of reasons. It could be because the results were not quite adequate, or the material was cut by editors, or the number of trials was insufficient. Often, however, these data can be useful to others. The website includes reactions that experienced chemists think will work, unexpected reactions, and unreproducible reactions. www.chemunpub.it

For Analytical Systems

Gen5 microplate data collection and analysis software is designed for the requirements and preferences of microplate instrumentation users. It offers a clean, uncluttered interface with many options for access to the most common tasks. The data analysis capability is powerful and flexible, yet easily defined. Several versions of Gen5 are available, including Gen5 Secure, which has features for compliance with 21 CFR Part 11. Gen5 is the operating system for all BioTek automated detection systems. BioTek, www.biotek.com

 

Omnic V 7.3 allows chemists, analysts, and researchers to quickly and easily acquire, process, analyze, and manage Fourier transform infrared or Raman spectrometry data in a graphical environment. It is the common software platform used by all Nicolet FTIR and Raman laboratory spectrometers. The software provides an advanced level of integration between software, spectrometer, and sampling accessory. It includes a wide variety of tools that spectroscopists need to process and analyze their data, and it ensures data integrity by recording all processing operations in the spectral data file audit trail. Thermo Electron, www.thermo.com

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