Transcript The NIPTE-FDA Excpient 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
and contains models, methods, and best practices
for using this data in the design
of pharmaceutical products
and processes.
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.
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.
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.
Environment for collaboration
search tags
database server
API process
roller
compactor
content resources
Carr Index
web server
tools
databases
capture community
knowledge and experience
training
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.
What is a Hub ?
nanoHUB: an environment for scientific collaboration
Building a scientific community
>220,000 users worldwide
>5,000,000 hits/month
25% of all .edu domains
116 classes at 76 institutions in 2009
9000 users ran 350,000 simulations
Selected as Purdue’s platform for online education
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
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
Community shared resources
An example simulation tool
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
…
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
…
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 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 !
Excipients Database Schema
Excipients
-MCC
Products
-Avicel PH 101
Lot #
-P109821003
Properties
-Particle Size
Operator
-Ting Wang
Equipment
-Malvern Mastersizer
Test Method
-Laser Diffraction
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
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
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Security of the Hub & database technology
Authentication, authorization
Tracking of the data collection
Audit of database activity logs
 Usage statistics, patterns, trends (Google analytics)
Database exploration with “data views”
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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
Excipients database collaboration
Database discussion forum
Database wish list
Sharing tool sessions
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
Excipient Database at pharmaHUB
Steve Hoag, Carl Wassgren,
Sudheera Fernando, Sumudinie Fernando,
Ting Wang, Kristine Alston, Linus Mockus
Demo!