Easy identification of therapeutic compounds in plants

Unigen Pharmaceuticals has implemented the ACD/Structure Elucidator from ACD/Labs to manage multiple analytical techniques and data formats when identifying the structure of lead compounds. The software provides a single platform to process, analyze, and store all analytical data in one place.

The company analyses the therapeutic chemicals found in plants, so structure identification is a critical task in its research. It usually involves the use of many different analytical techniques ranging from NMR, mass spectrometry, IR, and chromatography. To further complicate the process, data formats from different vendors make it difficult to collect, store and analyse all of this data.    

ACD/Structure Elucidator, however includes processing and database tools for 1D and 2D NMR, MS, UV-IR, and chromatography that bring all of this information together.

Dr Qi Jia, chief scientific officer at Unigen, commented: ‘At present, Unigen has five on-going discovery screening projects with each project yielding hundreds of purified natural compounds after bioassay guided isolation. How to improve our accuracy and efficiency in structure identification is a huge technology challenge to our chemists.’

The ability to create a comprehensive database has opened up the opportunity for a company to build a library of experimental data that can serve as a valuable resource for compound identification in the future. In addition, ACD/Structure Elucidator includes ACD/Labs' 1H, 13C, and 2D NMR prediction packages which can also be used independently for other challenging NMR projects.

Dr Jia believes that the extensive use of ACD/Structure Elucidator will help Unigen to bring more novel natural products into its discovery and development pipeline.

Twitter icon
Google icon icon
Digg icon
LinkedIn icon
Reddit icon
e-mail icon

For functionality and security for externalised research, software providers have turned to the cloud, writes Sophia Ktori


Robert Roe looks at the latest simulation techniques used in the design of industrial and commercial vehicles


Robert Roe investigates the growth in cloud technology which is being driven by scientific, engineering and HPC workflows through application specific hardware


Robert Roe learns that the NASA advanced supercomputing division (NAS) is optimising energy efficiency and water usage to maximise the facility’s potential to deliver computing services to its user community


Robert Roe investigates the use of technologies in HPC that could help shape the design of future supercomputers