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 ?
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.
What is a HUB ?
nanoHUB: an environment for scientific collaboration
Building a Scientific Community
185,000 users worldwide
>5,000,000 hits/month
20% of all .edu domains
116 classes at 76 institutions in 2009
333 International Educational Institutions
8,200 users ran 345,000 analyses
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
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
Community Shared Resources
Teaching Videos,
Online Presentations,
Courses & Tutorials,
Homework Problems,
Search Tags,
Publications,
Found by Google,
Workshops,
Recommendations,
“See Also”, Images & Documents,
Analysis & Modeling Tools,
Usage Statistics,
Grid Computing
Goggle Analytics,
Data,
Wishlists,
Databases.
Collaborative
Groups,
and more ….
and more …
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
…
Particle-surface Adhesion
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
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
…
Almost 100 modules now available
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
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.
Excipients Database Schema
Excipients
-MCC
Products
-PH 101
Lot #
-P109821003
Properties
-Particle Size
Equipment
-Malvern
Test Method
-Light Scattering
Excipients Database Structure
Analysis Tools
make decisions and solve problems
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
Web
Interface
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)
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 … “)
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
Excipients Knowledge Base R&D Group
Attribution …
Sumudinie Fernando
Sudheera Fernando
Linas Mockus
Ting Wang
Kristine Alston
Excipients Knowledge Base
DEMO