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The NIPTE-FDA Excipients Knowledge Base hosted at pharmaHUB

The NIPTE-FDA Excipients Knowledge Base hosted at pharmaHUB. Ann Christine Catlin Meeting at the FDA August 15, 2011. A Publicly Available Database. Excipients Database. Where to Host the Database ?.

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The NIPTE-FDA Excipients Knowledge Base hosted at pharmaHUB

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  1. The NIPTE-FDA Excipients Knowledge Base hosted at pharmaHUB Ann Christine Catlin Meeting at the FDA August 15, 2011

  2. A Publicly Available Database Excipients Database

  3. Where to Host the Database ? 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.

  4. What is a HUB ? nanoHUB: an environment for scientific collaboration

  5. Building a Scientific Community 185,000 users worldwide >5,000,000 hits/month 20% of all .edu domains116 classes at 76 institutions in 2009 333 International Educational Institutions 8,200 users ran 345,000 analyses

  6. HUBzero-powered Research Communities hubzero.org • Feb 2007: 1 hub • Feb 2008: 5 hubs • Feb 2009: 8 hubs • Feb 2010: 21 hubs • Feb 2011: 30 hubs • All with their own funding streams, projects, developers

  7. A HUB for Pharmaceutical Engineering • EVO seed funding from NSF, online since December 2007 • pharmaHUB mission … • Educational materials and experiences for training pharmaceutical engineers & scientists • Modeling, computational, and decision support tools for drug product & process design • Science and engineering research in pharmaceutical manufacturing • More than 20,000 unique visitors in 2009-2010… with 4900 core users, 551 organizations, 105 resources and 30 simulation tools • Ongoing funding: $1.9M NSF award 2009-2013 to address complete product cycle development

  8. Community Shared Resources Teaching Videos, Online Presentations, Courses & Tutorials, Homework Problems, Publications, Workshops, Images & Documents, Analysis & Modeling Tools, Grid Computing Data, Databases. and more …. Search Tags, Found by Google, Recommendations, “See Also”, Usage Statistics, Goggle Analytics, Wishlists, Collaborative Groups, and more …

  9. pharmaHUB Tools Visualization of Molecular Crystals Particle-surface Adhesion Tablet Dissolution model Hopper Flow Discharge (Discrete Element Model) Rotating Drum (DEM) High Shear Mixer (DEM) Excipient Spectra 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 …

  10. Particle-surface Adhesion

  11. Analysis Tools (30 now available) Visualization of Molecular Crystals Particle-surface Adhesion Tablet Dissolution model Hopper Flow Discharge (Discrete Element Model) Rotating Drum (DEM) High Shear Mixer (DEM) Excipient Spectra 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

  12. 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 …

  13. Almost 100 modules now available

  14. 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 • Worldwide contributions • Developments from other hubs • Services to build and support Databases with worldwide access

  15. Excipients Knowledge Base the database and beyond… Establish a knowledge-based system that maintains values of fundamental pharmaceutical excipient material properties and also contains models, best practices and methods for using this data in the systematic design of pharmaceutical products and processes.

  16. Excipients Database Schema Excipients -MCC Products -PH 101 Lot # -P109821003 Properties -Particle Size Equipment -Malvern Test Method -Light Scattering

  17. 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

  18. Excipient Knowledge Base at the HUB • Independent data collection from global research community • Contribution through user-friendly web-forms and spreadsheets • Data pulls from other sources (like the FDA) • Cross-check for measurements obtained with different methods • Community validation, ratings, reviews • Interactive browse, search, sort, filter, graph, comparison, analysis and download • Features like … works on iPhones! • Statistics for who uses the database and how (Google analytics)

  19. Excipient Knowledge Base at the HUB • Community interaction • groups • discussions • wiki • Q&A • wishlists • Community-contributed data, algorithms, computational tools, visualization tools, and knowledge • (L. T, Principal Scientist at Merck “I am an expert in text mining and we have technology to extract relationships in text. I am now assembling the excipient ontologies that exist .... Perhaps that data could be interesting for your database. Let me know … “)

  20. 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

  21. Excipients Knowledge Base R&D Group Attribution … Sumudinie Fernando Sudheera Fernando Linas Mockus Ting Wang Kristine Alston

  22. Excipients Knowledge Base DEMO

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