Ontological Informatics and Knowledge Management Systems Enable the Pharmaceutical Industry

Achievement date: 

Researchers at the NSF-funded Engineering Research Center (ERC) for Structured Organic Particulate Systems (C-SOPS), headquartered at Rutgers University, have established two ontological informatics systems and a knowledge management infrastructure that will dramatically help to mobilize the information necessary for modernizing pharmaceutical development and manufacturing processes.


The C-SOPS knowledge management infrastructure ensures that information generated from organic particle-based experimentation is comprehensively integrated with information used in product decision-making from the bottom-up. The framework will enable best practices in pharmaceutical manufacturing to be better modeled, captured, and incorporated into tools that will support various tasks in product life cycle management.


The availability of a systematic ontological framework allows researchers to store, access, manipulate, manage, and use enormous amounts of complex and varied data in different forms. In response to this need, CSOPS developed and implemented the Purdue Ontology for Pharmaceutical Engineering (POPE), an early proof-of-concept informatics system for process and formulation knowledge, and its improved successor, The Ontology for Pharmaceutical Systems (TOPS), which features additional concepts necessary for operations and interweb integration.

The workflow-based knowledge management system (KProMS) was designed, developed, and implemented within the Center’s HUBzero environment. KProMS enables the representation and sharing of information regarding experiments, materials, chemical species and reactions, expert knowledge, unit operations, and mathematical models. HUBzero is a platform developed by Purdue University and released through pharmaHUB, a collaborative community created by the NSF-funded Engineering Virtual Organization for Pharmaceutical Engineering and Science (EVO-PES). To speed technology transfer, C-SOPS created a standalone HUBzero-based workflow application for distribution to partnering industrial members interested in testing the knowledge management system in-house; this instance runs KProMS independent of pharmaHUB.

A model execution engine known as ModLAB allows POPE and/or TOPS to interface with the knowledge management infrastructure so that it can be leveraged as a simulation environment. Additional input interfaces were developed to run mathematical models using Matlab, gPROMS and Abaqus, exceptional event management software, and real-time process management software.

POPE and TOPS have been successfully used to link drug chemistry to macroscopic properties, such as calculating probable decomposition mechanisms and predicting shelf life. The infrastructure includes the development of a final state machine (FSM) capable of executing all workflow types (scientific, experimental, business, manufacturing recipes) using a graphical workflow builder and the knowledge management system.