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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

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.

Aptuit by the Numbers

700+ employees

>600 customers

partnered with

20% of total in industry pipeline

>2000 molecules touched

since our launch

5 global sites

#1 integrated drug development company

Discovery and starting materials to launch

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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

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

Aptuit Discovery Roadmap

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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

Discovery systems - step by step

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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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 10

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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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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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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Discovery Systems

Registration System

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Fields

customized

for Aptuit

Integration with Aptuit

Active Directory

Project ID

validated against

Aptuit Project

system

Inventory System

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Containers

management

Batch

details

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

IBDS – Loading tool

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Validation

Rules

ZNA,

Project

matching

Data

visualization

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

PACMAN (Project And Client MANagement)

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Projects

management

Projects

associated to

the highlighted

Client

Clients

management

ABAMS (Attribute Based Access Management System)

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Attributes

management

Operators

definition

Policies

application

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

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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

Thank You.

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