Using the work-flow management functionality in the PharmaHUB

By Linas Mockus, G. Joglekar, J.M. Laínez, G.V. Reklaitis

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The pharmaHUB ( was created for research collaboration and knowledge sharing in the pharmaceutical domain. The pharmaHUB is implemented on the HUBzero2 platform whose main features include the capability of performing interactive simulation and modeling tools 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 the use of one of the latest Hub capabilities which allows connecting different independent simulation tools using a Pegasus workflow management model. Two examples are provided. One of them is related to the process of individualizing drug dosage regimens using two tools: a Bayesian parameter estimator for the drug gabapentin and a dose optimizer. The second example is an interactive data entry and retrieval system for managing the information generated during dry powder blending experiments. The key component of the system is the workflow for the associated experiment. The workflow allows capturing the operational aspect of a work procedure. It also provides the reference points for defining the data to be recorded and designing the data entry forms. Each recorded experiment is an instance of its associated workflow. The experimental data is stored in a MySQL database and can be retrieved using a graphical user interface.


Dr. Mockus is currently Sr. Research Scientist at Purdue University where he is actively supporting QbD projects. From 2004 to 2008 he was with Allergan as Sr. Project Engineer and from 1997 he was with Pfizer as Sr. Development Engineer. He earned his Ph.D. in Chemical Engineering from Purdue University as well as equivalent degree in Computer Science from Moscow Institute of Physics and Technology.

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Researchers should cite this work as follows:

  • Linas Mockus; G. Joglekar; J.M. Laínez; G.V. Reklaitis (2012), "Using the work-flow management functionality in the PharmaHUB,"

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