Sequoia Sciences has implemented software to more easily elucidate chemical structures as well as search and validate completed elucidated structures, effectively eliminating the need to reproduce the results in the future.
This will allow Sequoia to better fulfill its mandate of discovering novel antibacterial compounds from plant materials.
Sequoia Sciences creates proprietary libraries of plant products and then uses high-throughput screening (HTS) techniques against biological targets in order to identify lead compounds. Once identified, the chemical structure of the lead compound is elucidated using an array of analytical techniques. Researchers and executives at Sequoia identified a need for a set of tools that would allow them to manage all of this data effectively - from uniformity of processing, to storage and databasing of the spectra and related data.
ACD/Structure Elucidator from Advanced Chemistry Development (ACD/Labs) was selected by Sequoia Sciences. The software includes processing and databasing modules for 1D and 2D NMR spectra, MS, UV-IR, and chromatography data. NMR prediction and verification capabilities are also included. With this suite of tools, researchers can quickly determine whether the structure of a newly-screened lead compound has been elucidated in the past, or use all of the available analytical data to determine the chemical structure of an unknown.
‘We see it as a major competitive advantage, to be able to take the spectrum of a hit from HTS, and compare it against the database of previously elucidated structures,’ said Mark O’Neil-Johnson, VP of Analytical Chemistry at Sequoia Sciences. ‘It gives us the ability to move that lead through the development process, much, much faster, and with far fewer resources.’
ACD/Structure Elucidator unifies analytical data from an array of techniques and vendor formats so that incompatible file formats are not an issue.
‘The choice was obvious for us,’ O’Neil-Johnson added. ‘The combination of search capabilities, proton and carbon chemical shift predictors as well as the structure elucidation capabilities, meant that there was no hesitation in making this investment. Our previous experience with ACD/Labs products and service made for a seamless transition in adding additional modules.’