The fate of new chemical entities in the pharmaceutical discovery and development pipeline hinges on biotransformation pathways and the outcome of metabolite safety profiles. How best to secure and share knowledge gained from metabolite projects is a question faced by all organizations considering the disconnected nature of data acquisition and project efforts across multiple teams.
Relating biotransformation pathways to analytical and chemical information, typically generated by different research groups, often in geographically separated locations, has previously been a major challenge. Lengthy and research-intensive metabolite projects increase the risk of losing valuable information as people move from project to project or leave the organization, further hindering drug development.
A novel approach to knowledge management of metabolism studies utilizes a platform that enables organizations to link, store, and access analytical and chemical data in ways not previously possible.
ACD/Labs’ knowledge management solution for metabolism acts as a “biotransformation ELN” that combines the ability to create interactive biotransformation maps with advanced interpretation of analytical data including NMR, MS, and chromatography, and the ability to store the chemical context behind the interpretations.
In addition, measurements or predictions of chemical information such as physichochemical, ADME, and toxicity properties can be incorporated. Perhaps most importantly, the biotransformation ELN provides a means to increase the depth and richness of discovery reports and IND applications by unifying information and making it readily accessible, leading to greater insight into metabolites and metabolism (Figure 1).