Innovation at ACD/Labs Andrew Anderson
Innovation at ACD/Labs
Andrew Anderson
Outline• ACD/Labs General Introduction – across Research and Development• Industrial Trends
– Automation– Externalization– Quality by Design
• “Assembled” Applications:– Impurity Profiling: Externalization and QBD– Metabolite Identification: Automation and Externalization
• Founded in 1994• 150+ employees worldwide• Headquarters in Toronto, Canada
• Sales offices located in USA, Canada, UK, Germany, France & India• Global network of authorized distributors• In-house software development• A privately owned company
About ACD/Labs
Our Customers Include
300+ Pharmaceutical and Biotech companies
650+ Academic, Government, and Research Organizations
250+ Chemical and CPG companies
Analytical & Chemical Intelligence and
Knowledge Management
Enterprise Solutions & Informatics Services
Molecular Characterization & Decision Support
ACD/Labs Operates in the Following Business Segments Across Industries
target
HIT
lead
candidate
confirmedNDE
in development
in manufacturing
Percepta Batch
Name Batch
Combi-, HT- screening, logD, Sol, ADMET filters, registration
fragment-based, natural product: screening and characterizationSpectrus Workbooks, NMR Experts,
ASV, Structure Elucidator
Synthetic support: separation, chiral method selection; structure verification and confirmation
Spectrus Processor for Bench Chemists, Experimental Design
Percepta Structure Design, Impurity Pack
Spectrus/Percepta Impurity Solution, Structure Elucidator
Lead optimization on ADMET
Name
Spectrus, MetaSense, Luminata Solutions
AutoChrom
Spectrus Portfolio, Integration, Sample Management
Impurity identification, elucidation, characterization
Patenting, registration
Method development; pre-formulation
Degradation study; stability; leachables
Metabolism study, knowledge management
Impurity troubleshooting, LIMS support
Third
-par
ty co
rpor
ate
busi
ness
syst
ems
Spec
trus
chem
ical
and
ana
lytic
al k
now
ledg
e m
anag
emen
t
ACD/Labs in Pharmaceutical R&D
Value Hierarchy
Redefining Fundraising – Data : The Intelligent Fundraiser Blog [Internet]. [cited 2015 Aug 27]. Available from: http://www.pursuant.com/blog/redefining-fundraising-data/
AUTOMATION
Analytical Knowledge Management
Archiving data
Automated Molecular Characterization, Analytical Data Handling & Knowledge Management
Processed DataRaw
Data
Subset of Domain Specific Data
Client App, Vendor Software, Spectrus App
Data ArchiveACD/Labs
AutomatedSolutions
ACD/LabsAutomation
Domain Specific Knowledge Generation• Structure elucidation
• NMR • Purity Check
• Small molecule QC at cmpd registration• QC for Compound Management
• Chromatography method prediction – chiral and achiral
• Meta-analyses for instrument management• Metabolite ID
ACD/Spectrus Clients Thick Thin
Instrument Integration
Instrument Integration
Instrument Integration
EXTERNALIZATION
Externalization
Externalization
“Andrew will also share some of PepsiCo’s experiences in how to work effectively with intermediaries, and he will touch upon the promise of enabling connected innovation with modern informatics frameworks.”
Document-Driven Decision Making Molecular Characterization in an Externalized R&D Lifecycle
3/24/2017Advanced Chemistry Development, Inc. (ACD/Labs)
17
Forced Degradation
60 Pages
Certificate of Analysis
1 Page
ELN
LIMS
Servers
InstrumentComputers
Archive
Key Cross-Industry Externalization Challenge: Abstraction
Reduction of Complex Quality Data in Modern R&D and Collaboration Environments
• Rich, Connected Data are abstracted to Numbers, Text and Pictures.
• Any Specialized Searching of abstracted data requires vendor software, segmented by technique or instrument brand – Efforts underway at Pistoia, Allotrope, Etc.
3/24/2017 Advanced Chemistry Development, Inc. (ACD/Labs) 19
AbstractionReduction of Complex Quality Data in Modern R&D Environments:
Disparate, Internal/External Environments
Enriched, Specialized Informatics Tools
• Molecular Structure• Image Processing• Biological Assay• Bioinformatics (sequence encoding, etc.)
• What do our modern systems have for Analytical Data?
Chromatography
Our Core: digital Molecular Characterizationfrom Assembled Data
3/24/2017 Advanced Chemistry Development, Inc. (ACD/Labs) 21
MS MS MS
All All All
Analytical data is at the foundation of everything an R&D organization does…
QUALITY BY DESIGN
Quality by DesignImpact on Process Development
QBD and Impurity Profiles
Why are these three Chemical Components critical to control?Input Materials + Unit Operations
Final Product CQAUnit
Operation 3Input Material 3Unit
Operation 2
• Let’s consider a relatively simple Chemical Reaction:
Input Material 2Unit Operation 1Input Material 1
QbD and Critical Quality Attributes
OH OH
CH3
O
CH3
CH3
O
O CH3
O
OHO
CH3COCl
THF
KMnO4
THF
CH3Cl, AlCl3
For Final Product, what are the Parameters for all subsequent Unit Operations, and Material Attributes for all subsequent Input Materials which define its Critical Quality Attributes?
Chemical Component Categories• Intended Conversion• Carryover • Unintended Conversion
CQA:• Measure Intended
Conversion• Assess Carryover Risk• Assess Risk of Presence of
Unintended Conversion
Impurity Maps to Establish CQAs
Impurity Profile Information
Search?
Analyze?
Interpret?
IMPURITY PROFILING
Batch Comparisons
METABOLITE IDENTIFICATION
Externalized MetID Study
• For Externalized Studies – the “results” will be submitted via PDF or maybe digital structures
• Can we as scientists verify the results?• Can we easily review the supporting analytical
results?
Data Input Metabolite Detection and Identification Knowledge Management
Biotransmap
Summary table
BPC and XIC Kinetic/Stability
Plot
Project navigator
MetaSense™ Summary View
39
Biotransmap
Summary table
Mirrored Plot
Project navigator
Metabolite structure and Fragment structure
XIC/BPC
MetaSense™ Metabolite View
40
BPC/XIC
Summary Table
Extracted MS2 and MS3 spectra
MetaSense™ Spectrum-centric
41
Global BT Map
Local BT Map
MetaSense™ Overall BT
42
MetaSense™ on the Web
• Web-based metabolite ID decision support
• Java script based “plugin”• Nimble light client for
dissemination of results• Web browser independent