(700g) Linking Simulation Tools Using the Pharmahub Work-Flow Management Functionality

Laínez, J. M., Purdue University
McLennan, M. J., Purdue University
Mockus, L., Purdue University
Reklaitis, G. V., Purdue University

The pharmaHUB (www.pharmahub.org) is a cyber-infrastructure created for research collaboration and knowledge sharing in the pharmaceutical domain. One of the objectives of pharmaHUB is to contribute and facilitate innovations in the product development cycle for pharmaceuticals. The pharmaHUB is implemented on the HUBzero2 platform which is an open source package that builds a web-based infrastructure to create a collaboration environment where researchers, educators, and students can access and share tools and information. One of the main features of this platform is the capability of performing interactive simulation and modeling tools, shared by the user community, via a web browser. Currently, the pharmaHUB encompasses a range of contributed models and simulations, including particle-surface adhesion, DEM modeling of rotating drums, hopper discharge and high shear mixing, compartment modeling of particle blending, roller compaction, cake filtration, tablet dissolution, visualization of molecular crystals and multipurpose plant production planning among others. These tools address different portions of the product development cycle and are deployed independently. However, it is usually required along the product development cycle to have the outputs of some of these tools as partial inputs for another one.  Here, we describe one of the latest functionalities of the pharmaHUB which allows connecting different independent simulation tools using a workflow management model. An example related to the process of individualizing drug dosage regimens is presented to demonstrate the capabilities of this functionality.