Harnessing comprehensive small molecule project data to inform design and decisions
Streamlining Drug Discovery and Development: Leveraging Data Analysis and Modelling for Design - Boston
Dr. Stephanie Geuns-Meyer, Principal Scientist, Amgen
Small molecule drug discovery efforts at Amgen benefit from all-encompassing project files that contain comprehensive data, calculations, substructural assignments, registration information, and in silico ADME predictions on all project-related compounds. These large tables are generated through a robust Pipeline Pilot program that is typically set to process and refresh data automatically on a daily basis. The output data are imported through active links within Spotfire for visualization and analysis, where they may be combined with other data or information that is maintained outside of Amgen databases. The resulting project Spotfire files have boundless potential to inform compound design, enhance communication, and expedite decisions. We will survey some of the ways that project teams have harnessed this potential, for example, to monitor correlations between in vitro and in vivo pharmacokinetic data across chemical series and to provide “back of the envelope” human dose projections from preliminary in vitro data. On a more prosaic level the files speed up compound triage and the generation of reports. Importantly, the project Spotfire files provide all scientists with instant access to up-to-date data and predictions on all project compounds as well as the tools to swiftly filter and study them. As a result everyone is empowered to gain a holistic understanding of the data when investigating hypotheses or deciding which compounds to make next.