Chiral Separations in Support of Drug Discovery

In recent years, over 40% of new drug entities coming to the market have been chiral, offering a great advantage to the industry in terms of activity, cost, and intellectual property protection. Enantiomeric purification of chiral compounds is thus a critical challenge in drug discovery and development. In the discovery process, new compounds are typically purified rather than synthesized via chiral-specific methods. Medicinal chemistry groups can produce a significant number of compounds per year, putting pressure on chiral preparative labs to avoid bottlenecks in purification of compounds.

ACD/Labs software can help purify chiral compounds faster by automating the chiral method selection. This is accomplished by:

• Identifying and targeting specific chiral stationary phases according to chemical structure, and therefore reducing screening time
• Easily accumulating structure/selectivity knowledge by automatically collecting the diverse instrument data combined with chemical structures and metadata, and generating a knowledgebase of separations
• Making the sample submission requests and follow-up easier and more straightforward

What Are the Real Life Implementations of This Software?

Review how this solution helped a separation and purification laboratory with its throughput of 60 chiral samples per week, serving customers in early drug discovery; and enabled another analytical laboratory to overcome the challenges associated with overwhelming manual data processing and review time:

Natl. Med. Chem. Symposium Poster, PDF

EAS 2007 Poster Abstract

How Does This Work?

Efficiently accumulate and screen the separations to rank and choose the best ones for purification

Since ACD/ChromManager imports and stores data and methods from all major instrument vendors, and can rank the separations by quality, it is easy to choose the methods that work best on a given sample or series.

Retrieve separations knowledge, speeding up new method development and minimizing duplication

Searchable by structure similarity as well as substructure, our clients use ACD/ChromManager software to retrieve methods relevant to their current samples. Furthermore, users store their own new applications and results so that they too can be retrieved easily by structure, parameter, keyword, or ID searches at a later date. The advantages of chromatographic databasing for chiral method development have been previously reported at HPLC 2003.
To facilitate method development for new compounds, we also offer ChirBase for ACD/Labs that contains over 132,000 critically evaluated chiral separation methods.

Disseminate information and provide timely feedback to chemists

Internet-browser based software ACD/Web Librarian, as well as additional workflow automation, are available to easily deliver separation data to chemists, and to monitor and streamline sample turnaround.