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The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular modeling, quantum-mechanical (QM) calculations and, if available, X-ray analysis. In this article, we show that the number of stereoisomers which need to be thoroughly verified, can be significantly reduced by the application of NMR chemical shift calculation...

Toronto, Canada (February 9, 2009)—Advanced Chemistry Development, Inc., (ACD/Labs) and Pharma Algorithms, Inc., have joined software development and business resources to better serve the extensive Chemical, Environmental, and Pharmaceutical markets, creating a new leader in in silico physicochemical, ADME, Metabolism, and Toxicology screening and prediction. Both private companies have been in business for over a decade and...

Hungarian drug manufacturer deploys suite of software tools that assist with structure-based drug design at one of its research facilities in Budapest. Toronto, Canada (January 8, 2009)—Egis Pharmaceuticals, one of the leading pharmaceutical companies in Central Europe, sought to increase the efficiency of its Chemical Research Division, and has now done so by implementing software...

Columbus, Ohio (December 29, 2008)—CAS, a division of the American Chemical Society, announced today that scientists worldwide can now access more than 23.8 million predicted proton NMR spectra in SciFinder, its leading research and discovery tool and the authoritative source of information on more than 40 million chemical substances. These proton NMR spectra augment the 1.9 billion predicted...

Toronto, CA (November 25, 2008)—Sanofi-Aventis, one of the world’s leading pharmaceutical companies, recently agreed to a three-year contract to extend the use of Advanced Chemistry Development, Inc., (ACD/Labs) software throughout its R&D sites worldwide. The agreement includes provisions for continuing support, and a special pricing structure beneficial to both companies. Sanofi-Aventis uses a range of...

One professor’s innovative approach to teaching spectroscopy uses software to take some of the load off of instruments. New London, CT (September 9, 2008)—Students at Connecticut College use ACD/Labs NMR Processors to learn aspects of NMR spectroscopy—saving instrument time and allowing for more experimentation by students. Dr. Bruce Branchini, Professor of Chemistry at Connecticut College,...

In the search for novel antibacterials, Sequoia Science acquires spectral processing and databasing software that leverages previous research to speed up the discovery process. St. Louis, MO (August 12, 2008)— Sequoia Sciences, Inc., recently purchased and implemented powerful software from ACD/Labs that will allow them to more easily elucidate chemical structures as well as to...

The involvement of several scientists in the development of Computer-Aided Structure Elucidation (CASE) methods has resulted into the development of a series of expert systems based on 2D NMR data utilization. R. Dunkel has also developed a series of software algorithms and applications that claim to elucidate chemical structures on the spectrometer. Dunkel, in collaboration...

ASDI Deploys ACD/1D NMR Assistant to Synthetic Chemists Based on Previous Success with Automated Structure Verification Software Toronto, Canada (May 27, 2008) —ASDI, Inc., a leader in providing materials management services for the pharmaceutical and biotechnology industries, recently implemented a suite of NMR software tools from ACD/Labs for use by their Synthetic Chemistry Team. The new software is expected...

Drug manufacturer deploys suite of NMR tools at sites in France, Hungary, and Germany. Toronto, CA (April 15, 2008)—Advanced Chemistry Development, Inc., (ACD/Labs), an industry leader in the development of software for NMR processing, prediction, and data management, recently sold a suite of NMR software to one of the world’s leading pharmaceutical companies, Sanofi-Aventis, for use by five of...