The most peer-reviewed Computer-Assisted Structure Elucidation software now includes the ChemSpider database to help in the identification of known structures and scaffolds.
ACD/Labs, a leading cheminformatics company, announced at the 248th ACS National Meeting, that the latest version of ACD/Structure Elucidator Suite is now available.
With this release, the industry's most advanced Computer-Assisted Structure Elucidation (CASE) system now includes a more powerful and easy-to-use workflow. Building on ACD/NMR Workbook v2014, the software provides scientists with powerful tools for intelligent analysis and data preparation, making the process of elucidating complex structures faster than ever before.
Structure Elucidator Suite is ideally suited for dereplication (the pre-screening search to locate known structures or fragments and match them to experimental data), including an extensive internal spectral database with more than 2 million structural fragments. With the cooperation of the Royal Society of Chemistry (RSC), ACD/Labs is pleased to now provide a version of the ChemSpider Database containing structures, predicted NMR shifts, and mass. This adds more than 22 million structures to the chemical space available for rapid searching to identify likely known structures and scaffolds.
"The successful application of CASE approaches to the elucidation of molecular structures is well proven at this time, and our contribution of the structural content of the ChemSpider database will hopefully enhance the performance of the system," says Antony Williams, VP Strategic Development at RSC. "Early results have already demonstrated success and we are excited to see its influence on the latest release of software."
"With the addition of Structure Elucidator Suite to the Spectrus portfolio, ACD/Labs now provides an amazing set of functionality to the NMR expert for solving a wide array of problems," says Patrick Wheeler, NMR Product Manager at ACD/Labs. "Everything from the most basic structure confirmation, to advanced structure characterization and reporting, to complete elucidation of unknowns is accessible in one workflow. This is the set of tools that I wish had been available when I was still in the lab."
Structure Elucidator Suite remains the most peer-reviewed CASE system commercially available today, with more than 35 scientific articles to date. The software has been repeatedly proven as an invaluable aid to spectroscopists elucidating unknown compounds and correcting improperly assigned structures, including those in natural product research, environmental sample analysis, pharmaceutical discovery and development, and more. In one case, Structure Elucidator Suite was able to conclusively resolve a compound for which NMR data had been unable to confirm a structure for more than a decade.
With streamlined data preparation, advanced interpretation algorithms, extensive spectral libraries, and industry-leading de novo elucidation tools, ACD/Structure Elucidator Suite will continue to provide beneficial impacts to scientists identifying unknown structures from NMR data.
Company websiteAdvanced Chemistry Development, Inc., (ACD/Labs)