An Ontology to Describe Small Molecule Pharmaceutical Product Development and Methodology for Optimal Activity Scheduling

Purpose This contribution is the first example of a small molecule pharmaceutical product development ontology. This ontology allows the portfolio-wide visualization of the small molecule pharmaceutical development business as a network of decisions and activities. This ontology was built not only to digitalize, rapidly access, and gain insights from prior decision-making but also to deliver input data for dynamic resource allocation via optimal scheduling of research activities subject to resource, cost, and time constraints. Methods This ontology can be understood as a generic wiring diagram for small molecule product development which outlines the predecessors and successors of activities and decisions, along with needed or allowed overlap between activities. Each activity has multiple modes with direct dollars, resource consumption, and time taken to complete each mode. Results This generic wiring diagram was instanced for 17 portfolio assets by creating 32 specific scenarios. These scenarios were stored in an ontology as instances and served as foundational digitalized data for a host of future applications. These specific scenarios across the multiple assets served as input to the optimal resource allocation model. Conclusion In summary, this work describing pharmaceutical Chemistry Manufacturing and Controls (CMC) development activities and decisions is a foundational transformative project that enables full digitization of pharmaceutical CMC data, not only for optimal scheduling but also to generate heuristics on selection of research activities given development risks, a topic which has received virtually no mention in literature.