CPSA China

Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.

For over 16 years, ACD/Labs has facilitated discovery by offering cutting edge scientific software for the management of chemical structures, reactions, analytical data, and prediction of properties.

Herein we describe a unique enterprise software platform that enables effective management and dissemination biotransformation pathways. This software accommodates discrete or indeterminate structures, associated analytical data, and supporting information. The information is highly searchable and can be integrated with existing informatics infrastructure. It can also be extended to incorporate the many property prediction modules offered by ACD/Labs to better anticipate and avoid unwanted liabilities.

Quality by Design (QbD) has become popular within the pharmaceutical industry and its application to process analytical technology (PAT) and drug manufacturing is rapidly increasing. At the heart of QbD lies several principles, all leading toward the goal of building in quality right from the earliest stages of drug discovery, including knowledge retention, elimination of errors, and increased experimental scope. To be successful, QbD must be applied at every stage in the development and manufacturing process; however, one can consider processes within drug discovery on an individual basis to apply QbD principles. One such process is the development of chromatographic methods for impurities and degradant studies. Ensuring both robustness and optimization from an efficiency standpoint is time-consuming and difficult. Generally method development is carried out using a trial-and-error approach, and requires a large amount of manual data interpretation. However, QbD principles can be directly applied to this process, resulting in better, more robust separations. Furthermore, quality is achieved when QbD is applied to the stability study process by producing well developed, traceable, error free results, and finally into the drug product by bringing novel products to market faster, and more cost effectively.