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The NIPTE-FDA Excipients Database hosted at pharmaHUB

The NIPTE-FDA Excipients Database hosted at pharmaHUB. Ann Christine Catlin Rosen Center for Advanced Computing Purdue University June 14, 2012. What is the vision for our database ?. Establish a database that maintains values of fundamental pharmaceutical excipients material properties

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The NIPTE-FDA Excipients Database hosted at pharmaHUB

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  1. The NIPTE-FDA Excipients Database hosted at pharmaHUB Ann Christine Catlin Rosen Center for Advanced Computing Purdue University June 14, 2012

  2. What is the vision for our database ? Establish a database that maintains values of fundamental pharmaceutical excipients material properties and contains models, methods, and best practices for using this data in the design of pharmaceutical products and processes.

  3. An Excipients Database Establish a database that maintains values of fundamental pharmaceutical excipients material properties and contains models, methods, and best practices for using this data in the design of pharmaceutical products and processes.

  4. with fully documented experiments Establish a database that maintains values of fundamental pharmaceutical excipients material properties and contains models, methods, and best practices for using this data in the design of pharmaceutical products and processes.

  5. offering more than just data …. Establish a database that maintains values of fundamental pharmaceutical excipients material properties and contains models, methods, and best practices for using this data in the design of pharmaceutical products and processes.

  6. Environment for collaboration search tags database server API process roller compactor content resources Carr Index web server tools capture community knowledge and experience training databases

  7. Hosting the database at the Hub pharmaHUB: a cyber infrastructure developed at Purdue University to support collaboration among researchers, educational outreach, and the sharing of data, tools and resources for the pharmaceutical engineering community.

  8. What is a Hub ? nanoHUB: an environment for scientific collaboration

  9. Building a scientific community >220,000 users worldwide >5,000,000 hits/month 25% of all .edu domains116 classes at 76 institutions in 2009 9000 users ran 350,000 simulations Selected as Purdue’s platform for online education

  10. HUBzero-powered research communities hubzero.org • Feb 2007: 1 hub • Feb 2008: 5 hubs • Feb 2009: 8 hubs • Feb 2010: 21 hubs • Feb 2012: 40 hubs • All with their own funding streams, projects, developers

  11. A Hub for pharmaceutical engineering • EVO seed funding from NSF, online since December 2007 • pharmaHUB mission … • provide educational materials and experiences for training of pharmaceutical engineers & scientists • offer modeling, computational, and decision support tools for drug product & process design • support science and engineering research in pharmaceutical manufacturing • More than 62,000 visits in 2011… with 6000 core users, 900 organizations, 120 resources and 30 simulation tools • Ongoing funding: $1.9M NSF award 2009-2013 to address complete product cycle development

  12. Community shared resources

  13. An example simulation tool

  14. 30 tools now availble ! Visualization of Molecular Crystals Particle-surface Adhesion Tablet Dissolution model Hopper Flow Discharge (Discrete Element Model) Rotating Drum (DEM) High Shear Mixer (DEM) NIR Spectra Analyzer Raman Spectral Analyzer Continuous Particle Blending (Compartment Model) Roller compactor: Steady State & Dynamic models Cake filtration model Guideline ontology & SWOOP ontology browser Multipurpose operation production planner (MOPP) Lyophilization Calculator …

  15. Courses, modules and lectures Statistical Model Building and Design of Experiments Computational Methods for Molecular Crystals Visualization of Molecular Crystals Discrete Element Method (DEM) Characterization of Nanopharmaceutical Materials Colloids and Surfactants Liquid Mixing Fundamentals Sterilization and Disinfection Mixing Equipment and Processes API Process Unit Operations Development and Design Pharmaceutical Bulk Drug Production Application of ChE Principles to Drug Delivery Particle and Flow Characterization Introduction to Rheology of Complex Fluids Pharmaceutical concepts into introductory ChE courses …

  16. 100 modules now available

  17. What are the benefits of a Hub ? • Purdue-supported hardware and grid-computing services • Constant support by the HUBzero Tech Team… with yearly upgrades and new technologies • Stable and well-funded cyber infrastructure with developments from other Hubs • Worldwide contributions • Ratings and reviews • Services to build and support Databases with worldwide access (and access control for special groups when needed) • Continuous upgrades for Database features !

  18. Excipients Database Schema Excipients -MCC Products -Avicel PH 101 Lot # -P109821003 Properties -Particle Size Operator -Ting Wang Equipment -Malvern Mastersizer Test Method -Laser Diffraction

  19. Excipients Database Structure Analysis Tools make decisions and solve problems Web Interface Derivations & Plots of Measurements histograms, yield loci, powder flow function, frequency & cumulative distributions Measurements raw data, chemical and test descriptions Catalogs excipients, vendors, products, lots, test methods, equipment, properties

  20. Database Support • Independent data collection from global community • User-friendly web-forms and spreadsheets • Input from academic institutions, industry & government • Cross-check for measurements obtained with different methods • Validation, ratings, reviews & feedback • Integrity of the data • Security of the Hub & database technology • Authentication, authorization • Tracking of the data collection • Audit of database activity logs • Usage statistics, patterns, trends (Google analytics)

  21. Database exploration with “data views” • Unique, powerful & “feature-rich” exploration capability • Browse & search & sort • Export in spreadsheet format • Both raw and derived data • Link to images and documents • Link to drilldown “data views” • Automatic plots – line graphs, barcharts, • Statistical computations (e.g., least squares regression) • Access control/privacy with group-restricted data viewing

  22. Excipients database collaboration

  23. Database discussion forum

  24. Database wish list

  25. Sharing tool sessions

  26. Knowledge for predicating the properties of the final product … the tablet • Look up and compare chemical and physical properties critical to manufacturing, stability, and performance of drug products • Plot NIR spectra to explore property variations between vendors, between lots and even within lots • Use range searches on Hausner ratio and Carr index to identify flowability • Generate the shear cell powder flow function to determine if a powder is cohesive or free-flowing to help with sizing of hoppers • Evaluate tensile strength of compacts based on moisture content • Explore particle size, size variation and particle shape to understand cohesion, compressibility and shear strength

  27. Excipient Database at pharmaHUB Steve Hoag, Carl Wassgren, Sudheera Fernando, Sumudinie Fernando, Ting Wang, Kristine Alston, Linus Mockus Demo!

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