Digital Briefs

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