An Ontology to Describe Small Molecule Pharmaceutical Product Development and Methodology for Optimal Activity Schedulin
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ORIGINAL ARTICLE
An Ontology to Describe Small Molecule Pharmaceutical Product Development and Methodology for Optimal Activity Scheduling Shekhar Viswanath 1 & Steve Guntz 1 & Jon Dieringer 1 & Shankarraman Vaidyaraman 1 & Hua Wang 2 & Chrysanthos Gounaris 2 Accepted: 23 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract 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. Keywords Digital . Decisions . Ontology . Pharmaceutical . Product . Resources . Scheduling . Activities
Problem Statement Small molecule pharmaceutical Chemistry Manufacturing, and Controls (CMC) development has historically been dominated by process chemists, formulators, and analytical chemists who bring their specific skills to design chemical routes, formulations, and analytical methods to make and test active pharmaceutical ingredients (APIs) and drug product. Over the last 25 years, chemical engineers have contributed to
* Shekhar Viswanath [email protected] 1
Small Molecule Design & Development, Eli Lilly and Company, Indianapolis IN USA
2
Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh PA USA
pharmaceutical CMC development with crystallization development, unit operation design, process modeling, and materials and reaction engineering expertise. However, the value of engineering systems-thinking has been severely underexploited resulting in a massive under-investment
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