Toxicological and clinical computational analysis and the US FDA/CDER

Abstract

In this article the author attempts to introduce those not familiar with computational toxicology to some of the terminology and basic principles of the field. The author then reports on the progress that the FDA, Center for Drug Evaluation and Research has made in compiling databases of toxicological and clinical data from which successful predictive toxicology models have been made, many of which are now commercially available through FDA software developer collaborators. This report is concluded with the author’s personal speculations on the future of computational toxicology in general, and at US FDA in particular.

Keywords::

• computational toxicology
• QSAR
• quantitative structure–activity relationship
• predictive modeling

Acknowledgements

I gratefully acknowledge borrowing many of the ideas expressed in this article (but retain full responsibility for the manner in which I have stated them) from my ICSAS co-workers J Contrera, E Matthews and N Kruhlak. I also thank the many summer students and contractors who have labored so long with us at CDER to put together the vast amount of data we now have for our modeling efforts, including (in chronological order) K Garvin, L Jones, A Newton, A Heintz, A Geisheker, B Prefling, A Nethers, A Zidron, K Jones, B Minnier, B Mason, H Mohamed, L Wohl, S Akmal, L Clark, A Rodgers, L Choe, A Yang and C Ursem.

Disclosure

This report is not an official US FDA guidance or policy statement. No official support or endorsement by the US FDA is intended or should be inferred. The opinions expressed are those of the author and are not necessarily shared by anyone else.