Aptuit Verona transitioned from a former Pharma R&D Center to an integrated Contracting Discovery & Development Organization (CDDO). This presentation will describe how we collaborated with ChemAxon and adopted their platform to implement a Compound Registration system, integrated within our Discovery Data Management ecosystem. It will highlight the benefits of ChemAxon model and toolkit for companies like Aptuit, needing rapid/agile responses to evolving business needs.

1. Presentation Title
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PRESENTATION BY:
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PRESENTATION BY:
Aptuit Compound Registration and
Integrated Discovery Data
Management with the ChemAxon
platform
Marco Brazzarola
20th May 2014
ChemAxon UGM
Budapest

2. Aptuit: Our Organization Today
Aptuit is a pharmaceutical services company delivering early to mid-
phase drug development solutions by applying scientific excellence,
outstanding service and a team of some of the foremost scientific
professionals in the industry.
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We help customers realize their goals as efficiently, expeditiously and
economically as possible…always at the highest level of quality.

3. Aptuit by the Numbers
700+employees
>600customers
partnered with
20% of total in industry pipeline
>2000molecules touched
since our launch
5global sites
#1integrated drug development company
Discovery and starting materials to launch
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4. 4
Presenter: Marco Brazzarola
• Master Degree in Computer Science
• SW Developer and Project/Program Manager experience in GSK R&D
• Project Leader for the implementation of the global GSK R&D electronic
LabNotebook System (eLNB)
• Since 2010 with Aptuit, now responsible for the company Information
Technology and Systems supporting the Scientific Operations
• Collaborating with the ChemAxon team since 2011

5. Overview
• Verona Discovery group historically used proprietary former Pharma
systems/platforms
• With Aptuit acquisition, lost all key Informatics systems
• Year 1 Priority - setup simple tools/processes to enable business ops
• From Year 2 on, defined a Roadmap for Drug Discovery Information Systems
• Approach - Focus on building incremental layers of data integrity
Client
Reports
Integrated Data
correlation and analysis
Derived Data processing and tracking/posting
Raw Data capture, storage and archive
Instrument/process specific
Established common data
integrity guidelines
Initial focus of
the strategy

6. Aptuit Discovery Roadmap
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7. Discovery systems - Dictionary
• Registration System: stores chemical structure information
• Inventory System:
- tracks Batch and containers information
- supports containers warehouse handling and shipping services
• IBDS (Integrated Biological Data System):
- integrated suite of tools
- allows to store, manage and access Biological Data results of Assays
performed within Drug Discovery Integrated Projects, from HitToLead
to Lead Optimisation
- combines Biological Data with Chemical Data supporting progression
of Compounds

8. Discovery systems - step by step

9. Discovery systems - step by step
• 2010
Verona transitioned from a former Pharma R&D Center to an integrated Contract
Discovery & Development Organization (CDDO)
• 2011
Registration System: a tactical solution was put in place 1Q12011, based on Oracle
DB tables and IJC Client as UI - registration service was centrally administered by IT,
with Chemists submitting an excel form filled with Chemical info
Inventory System: a temp solution was put in place based on excel files plus VBA
Macro to retrieve data from Registry
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10. Discovery systems - step by step
• 2012
Registration System: after an assessment of commercial products, CXN Compound
Registration was selected and a Project involving CXN experts and Verona IT to
customise and deliver CXN Registry to Aptuit Scientists initiated
IBDS: a first version was put in place based on Oracle tables while IJC was used for
loading Biological data results of Assays starting from an excel template (centralised
service) and accessing Biological and Chemical data together
• 2013
Inventory System: after an assessment of commercial products, a bespoke solution
started to be implemented by Aptuit IT, based on MS .NET Framework
Registration System: the Project to customise CXN Compound Registration based
on Aptuit’s requirements (custom fields, fields validation, data segregation) and to
integrate with Aptuit Inventory system progressed
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11. Discovery systems - step by step
• 2013
IBDS: a final version of IBDS Loader - a bespoke solution based on MS .NET
Framework was released to Scientists.
This application allows:
- automated creation of oracle table
- validation rules definition
- LOV management
- User roles management and other
IJC v5: is used to combine and visualise/search Biological and Chemical data together
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12. Discovery systems - step by step
• Feb. 2014
PACMAN (Project And Client MANagement): a bespoke solution based on MS .NET Framework to
manage Clients and Projects is released to Admins
ABAMS (Attribute Based Access Management System): a single bespoke solution to centrally
manage User access and data segregation for all the other systems (REGISTRY, INVENTORY, IBDS)
is released to Admins
Inventory System: is released to 2 trained CMS persons and to 50 trained Verona Chemists
Registration System: CXN Compound Registration v6.1 customised for Aptuit and integrated with
Aptuit Inventory is released to 50 trained Verona Chemists
IJC v6: is released to Scientists for visualising/searching Chemical and Biological data segregated by
Project code/Client from Registry, Inventory and IBDS through IJC shared projects
IBDS: a new version of IBDS integrated with PACMAN, ABAMS, REGISTRY and INVENTORY is
released to 25 Scientists (Biologists, DMPK)
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13. Discovery systems - future
• 2014-2016
- Complete rollout of IBDS to Biology/DMPK
- Electronic Laboratory notebook
- integration of plate management within the Registry/Inventory/IBDS
- Assay Requests Tracking
- Client Real Time Data
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14. Discovery Systems

15. Registration System
15
Fields
customized
for Aptuit
Integration with Aptuit
Active Directory
Project ID
validated against
Aptuit Project
system

16. Inventory System
16
Containers
management
Batch
details

17. IBDS - Admin
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Validation
Rules
Active
Projects
Template
fields
mapping
Tables
list for
specific
Project
Specific
table
definition
Account and roles
management
LoV
management
Loading tool
Project
creation,
tables and
mapping
definition

18. IBDS – Loading tool
18
Validation
Rules
ZNA,
Project
matching
Data
visualization

19. IJC – Visualization tool
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Specific
Assay Table
Data are
organized by
Integrated
Project
Chemical data from Registry/Inventory and
Biological data from IBDS combined
together
Parent structure Version structure
Summary Table

20. PACMAN (Project And Client MANagement)
20
Projects
management
Projects
associated to
the highlighted
Client
Clients
management

21. ABAMS (Attribute Based Access Management System)
21
Attributes
management
Operators
definition
Policies
application

22. Overall System Architecture
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PACMAN (Project and Client
Manager):
.NET 4.0 WPF w/ ClickOnce
.NET 4.0 WCF w/ NHibernate
Windows 2K8 R2, IIS7
Linux VM, Oracle 10g
Active Directory
AuthN &
AuthZ (System roles)
ABAMS (Attribute Based
Management System:
.NET 4.0 WPF w/ ClickOnce
.NET 4.0 WCF w/ NHibernate
Windows 2K8 R2, IIS7
Linux Oracle 10g
Chemistry Domain Biology Domain
CODS (Chemistry Operational
Data Store):
Linux, Oracle 10g
DB
DB
Registry
Linux, Oracle 10g
Registry Application
Window 7, Firefox w/ .NET plug-in
Linux, Tomcat w/ MQ Service
Inventory Domain
Inventory Application
Window 7, .NET 4.0 WPF w/ ClickOnce
.NET 4.0 WCF w/ NHibernate
Windows 2K8 R2 , IIS 7
DB
Inventory System
Linux, Oracle10g
BODS (Biological
Operational Data
System):
Linux, Oracle 10g
DB
IBDS (Integrated Biological
Data System):
Linux, Oracle 10g (1 per CLI - PRJ)
DB
IBDS Manager & Loader Application
Window 7, .NET 4.0 WPF w/ ClickOnce
.NET 4.0 WCF w/ NHibernate
Windows 2K8 R2 , IIS 7
<< Validate
Dictionary >>
- Compound, Structure, Preparation - Prep. to Batch (additional. info)
- Containers tracking (solid & liquid)
- Assay results
- Aggregate data
(from other sources)
DB DB
<< AuthZ << AuthZ AuthZ >>
<< Attr.
IJC
Windows 7, Java 7 w/ Java Web Start
Linux, Oracle 10g (1 per CLI - PRJ)
DB

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Conclusions - Why ChemAxon?
In a rapid changing environment like CROs/CDDOs, ChemAxon gave us:
• Flexibility
• Complementary skills compared with internal IT staff
• Ability to work by Modules => Incremental commitment
• Easy integration with existing/being-built bespoke systems
• Fast response to changes in the Process/Requirements
• Dedicated expert(s)
What can be improved
• Availability of single dedicated person
• Lack visibility on a wider strategy

24. 24
Project Team
• Marco Brazzarola – Aptuit IT
• Fabrizio Micheli – Drug Design & Discovery
• Fabio Armani – Aptuit IT
• Fabio Ventoruzzo – Aptuit IT
• Alberto Bottacini – Aptuit IT
• Cristina Benaglio – Aptuit Process & Plannning Innovation
• Csaba Peltz - CXN
• Akos Papp - CXN

25. Thank You.

26. Back up