In silico toxicology has its established place in the assessment of therapeutics and is used routinely to assess toxicity endpoints with application in research, discovery, and regulatory submissions. During the pandemic we have gotten a glimpse of innovative therapeutics and the public now has an appreciation for how important these are in advancing patient care. Looking back at the past year, we have seen applications of in silico toxicology supporting development in traditional ways and are now exploring non-traditional applications of in silico methods. New therapeutics require innovation in not only the drug design, but also may require new delivery systems, containers, and packaging materials. While systems are in place to assess the safety of new therapeutics, the question as to how we can leverage the low-cost predictivity, and rapid nature of computational approaches to flag any potential concerns at an early stage is a valuable one. Given the novelty involved, existing methods may be utilized in new application areas, additionally new approaches may be considered. Collaboration and creativity around the use of in silico models will be required to address this question.

During this week’s Extractables and Leachables conference, I presented some additional content on this topic and provided an update on a working group which we are currently hosting. If you are wondering how early-stage predictions can support your process (even in non-traditional ways), please feel to get in touch with me at