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.
EUGM15 - Richard Bolton (GlaxoSmithKline): Consistent Stereochemical search a...ChemAxon
GlaxoSmithKline (GSK) has recently upgraded its ChemAxon small molecule registration system to allow end-users the ability to mark-up and register molecules with complex atom based stereo centres with no registrar intervention. These are stored using the V3000 mol format. These more fully described structures will now be pushed to the GSK Chemistry ODS and indexed using the latest JChem Cartridge. This in turn will allow upgrade of structure query web services and Instant JChem (IJC) projects to give accurate and consistent behaviour across IJC clients and other web-service powered structure search tools when running complex stereo-chemical queries. This presentation will discuss the current issues and how the move to using v3000 mol format resolves these problems. A timeline will be shared which shows when GSK will have moved to v3000 mol as its standard for full representation of small molecules; this solution will also align with the future requirements of European legislation on fully describing medicinal products.
EUGM15 - Gábor Pőcze, András Dancsó (ComCix, Egis Pharmaceuticals): Two sides...ChemAxon
Egis Pharmaceuticals PLC, Budapest, Hungary, developed a chemical database for 20 years based on at first MDL’s ChemBase then later ISIS/Base. The database included both chemical and biological data and served Egis’ chemistry and biological community of 74 users. With emerging internal demand for a change ChemAxon’s JChem platform and ComCix’s integration and workflow framework were selected as the next generation integrated solution.
During the project we faced usual and expected difficulties but also some unforeseen challenges caused by for instance the different project management methods of the two companies or heterogeneous data sources requiring major data clean up processes, and most importantly the acceptance of the new system by the user community that was accustomed to their legacy system.
In our joint presentation we are going to show some of these challenges from two different aspects: one from the costumer and the other from the integration provider.
EUGM 2014 - Richard Bolton (GlaxoSmithKline): GlaxoSmithKline: 5 years with ...ChemAxon
GlaxoSmithKline began using ChemAxon tools across its enterprise systems in late 2009. A selection of presentations from previous UGM which reflect the increasing usage and show the developing relationship between the two companies will be highlighted and key status updated. A new use for ChemAxon tools in Enterprise Search will be presented.
EUGM15 - Stephen Pickett (GlaxoSmithKline): Development of web-based Chemistr...ChemAxon
At GSK we have a long history of putting design & analysis tools into the hands of medicinal chemists. However, for a variety of reasons, we have found ourselves with a proliferation of tools available. Few of these tools integrate well with other systems, still fewer give a positive user experience, and feedback from our chemists is that it is difficult to know what they all do, and which to use when. For the computational scientists, the centrally supported systems were inflexible and difficult to keep current, whilst any new tool required re-implementation of input-output and visualisation components. We decided to remedy the situation by using a commercially supported product which could provide the core system, one with a modern look & feel which would encourage chemists to use design tools, collaborate with each other on those designs, and which could also provide a “plug and play” environment for computational scientists. This talk will describe the journey that led us to the choice of Schrodinger’s LiveDesign system, highlight the ChemAxon components that enable some of the core functionality and provide examples of how the system can be used collaboratively within a program team.
EUGM 2014 - Alfonso Pozzan (Aptuit): Expanding the scope of “literature data”...ChemAxon
Data associated to chemical structures reported in literature are very important in drug design as they expand the scope of in-house generated knowledge. Public and commercially available databases allow scientist to access an increasing number of such information. However, alternative sources of data are still contained in document format and difficult to extract like in patents. Document to structure tools can be very helpful in this area; the objective of the talk will be to highlight some of these aspects in particular from a drug discovery angle.
EUGM15 - Richard Bolton (GlaxoSmithKline): Consistent Stereochemical search a...ChemAxon
GlaxoSmithKline (GSK) has recently upgraded its ChemAxon small molecule registration system to allow end-users the ability to mark-up and register molecules with complex atom based stereo centres with no registrar intervention. These are stored using the V3000 mol format. These more fully described structures will now be pushed to the GSK Chemistry ODS and indexed using the latest JChem Cartridge. This in turn will allow upgrade of structure query web services and Instant JChem (IJC) projects to give accurate and consistent behaviour across IJC clients and other web-service powered structure search tools when running complex stereo-chemical queries. This presentation will discuss the current issues and how the move to using v3000 mol format resolves these problems. A timeline will be shared which shows when GSK will have moved to v3000 mol as its standard for full representation of small molecules; this solution will also align with the future requirements of European legislation on fully describing medicinal products.
EUGM15 - Gábor Pőcze, András Dancsó (ComCix, Egis Pharmaceuticals): Two sides...ChemAxon
Egis Pharmaceuticals PLC, Budapest, Hungary, developed a chemical database for 20 years based on at first MDL’s ChemBase then later ISIS/Base. The database included both chemical and biological data and served Egis’ chemistry and biological community of 74 users. With emerging internal demand for a change ChemAxon’s JChem platform and ComCix’s integration and workflow framework were selected as the next generation integrated solution.
During the project we faced usual and expected difficulties but also some unforeseen challenges caused by for instance the different project management methods of the two companies or heterogeneous data sources requiring major data clean up processes, and most importantly the acceptance of the new system by the user community that was accustomed to their legacy system.
In our joint presentation we are going to show some of these challenges from two different aspects: one from the costumer and the other from the integration provider.
EUGM 2014 - Richard Bolton (GlaxoSmithKline): GlaxoSmithKline: 5 years with ...ChemAxon
GlaxoSmithKline began using ChemAxon tools across its enterprise systems in late 2009. A selection of presentations from previous UGM which reflect the increasing usage and show the developing relationship between the two companies will be highlighted and key status updated. A new use for ChemAxon tools in Enterprise Search will be presented.
EUGM15 - Stephen Pickett (GlaxoSmithKline): Development of web-based Chemistr...ChemAxon
At GSK we have a long history of putting design & analysis tools into the hands of medicinal chemists. However, for a variety of reasons, we have found ourselves with a proliferation of tools available. Few of these tools integrate well with other systems, still fewer give a positive user experience, and feedback from our chemists is that it is difficult to know what they all do, and which to use when. For the computational scientists, the centrally supported systems were inflexible and difficult to keep current, whilst any new tool required re-implementation of input-output and visualisation components. We decided to remedy the situation by using a commercially supported product which could provide the core system, one with a modern look & feel which would encourage chemists to use design tools, collaborate with each other on those designs, and which could also provide a “plug and play” environment for computational scientists. This talk will describe the journey that led us to the choice of Schrodinger’s LiveDesign system, highlight the ChemAxon components that enable some of the core functionality and provide examples of how the system can be used collaboratively within a program team.
EUGM 2014 - Alfonso Pozzan (Aptuit): Expanding the scope of “literature data”...ChemAxon
Data associated to chemical structures reported in literature are very important in drug design as they expand the scope of in-house generated knowledge. Public and commercially available databases allow scientist to access an increasing number of such information. However, alternative sources of data are still contained in document format and difficult to extract like in patents. Document to structure tools can be very helpful in this area; the objective of the talk will be to highlight some of these aspects in particular from a drug discovery angle.
BioExcel Use case 6: Open PHACTS - leverating integrated pharmacological datasets for cross-domain queries.
Presented at: BioExcel All Hands meeting, Schiphol, 2016-04-21
Source: http://slides.com/soilandreyes/2016-04-21-bioexcel-usecase-openphacts/
WSO2 Data Analytics Server is a comprehensive enterprise data analytics platform; it fuses batch and real-time analytics of any source of data with predictive analytics via machine learning.
The Open PHACTS project delivers an online platform integrating a wide variety of data from across chemistry and the life sciences and an ecosystem of tools and services to query this data in support of pharmacological research, turning the semantic web from a research project into something that can be used by practising medicinal chemists in both academia and industry. In the summer of 2015 it was the first winner of the European Linked Data Award. At the Royal Society of Chemistry we have provided the chemical underpinnings to this system and in this talk we review its development over the past five years. We cover both our early work on semantic modelling of chemistry data for the Open PHACTS triplestore and more recent work building an all-purpose data platform, for which the Open PHACTS data has been an important test case, what has worked well, what's missing and where this is is likely to go in future.
Big Data Europe is a EU funded Horizon2020 project and will undertake the foundational work for enabling European companies to build innovative multilingual products and services based on semantically interoperable, large-scale, multi-lingual data assets and knowledge, available under a variety of licenses and business models.
The Open PHACTS Discovery Platform is bringing together pharmacological data resources in an integrated, interoperable infrastructure, and has been developed to reduce barriers to drug discovery in industry, academia and for small businesses.
The first round of pilots for the Big Data Europe project is about to enter the evaluation phase. This also holds for the Societal Challenge 1: Health. For this challenge the Open PHACTS foundation, Manchester University and the VU Amsterdam are working on the Open PHACTS docker and its integration with the Big Data Europe infrastructure.
This presentation will give you:
- a general overview of the infrastructure and the status of the generic components that are being developed
- an outline of the Societal Challenge and the rationale for the pilot
a look into the future pilot options
The intended audience are people acquainted with basic development tools like Docker and GitHub with an interest in Big Data and Drug Discovery.
Transform 2014: Best Practices in Integrating Analytics into Your EnvironmentKofax
Getting started with Kofax Analytics for Capture and Kofax Analytics for TotalAgility is the first step to gaining full operational control of your environment. To realize the full potential of these solutions, this presentation will share best practices for effective implementation and preparation for options to extend these solutions to adding Kofax analytics to your capture and BPM implementations. Topics include: planning for the implementation of the base solutions, customization of metrics, dashboards and reports, and the addition of operational data from other systems of record.
Marios Chatziangelou presents the EGI applications database | OSFair2017 Workshop
Workshop overview:
This collaborative workshop comes in the context of coordinating EOSC related activities across large European infrastructures at European and national level. The workshop will offer an opportunity for cross-pollination on issues ranging from open scholarship to technical service provision, training, community engagement and support. OpenAIRE NOADs, EGI NGIs, GEANT NRENs and other national e-Infrastructure representatives will discuss gaps, synergies, coordination and service integration opportunities.
DAY 3 - PARALLEL SESSION 6 & 7
Open chemistry registry and mapping platform based on open source cheminforma...Valery Tkachenko
The Open PHACTS project (openphacts.org) is a European initiative, constituting a public–private partnership to enable easier, cheaper and faster drug discovery. The project is supported by the OpenPHACTS Foundation (www.openphactsfoundation.org) and funded by contributions from several pharmaceutical companies. As part of Open PHACTS, a 'Chemical Registration Service” was created to register chemicals of interest to the project, allowing compound linkage between data sets. A key concept is the support for 'scientific lenses,' which allows hierarchical mapping of chemical entities, including supporting characteristics such as charge state, tautomerism and stereochemistry. Open PHACTS aggregated various databases, including ChEMBL, ChEBI, HMDB, DrugBank, PDB, MeSH, and WikiPathways. A new project builds on the Chemical Registration Service to establish an open chemistry registry and mapping service for general data set linkage. This expansion requires the support of multiple cheminformatics formats, the conversion and mapping of various identifiers, harmonized but configurable standardization, validation of the chemical structures, and the creation of new identifiers, to produce scientific lenses, or 'link sets'. Furthermore, these identifiers will be related to the compounds chemical names (IUPAC and trivial) and related chemical structures. This presentation will describe our ongoing work to create a fully open source, easy to install platform, which supports the ideas introduced by the Open PHACTS project and expands it with community data including, for example, the data now available from the EPA CompTox Chemistry Dashboard (comptox.epa.gov). This new platform supports chemical formats and provides for identifier conversion and cross-validation between datasets. The project is completely based on open source cheminformatics toolkits and available as a set of libraries, docker images and a web frontend based on FAIR and Open Data principles. The openness of this platform will allow for scientists to process their own datasets, and make them interoperable with other online chemical databases.
Akos Tarcsay (ChemAxon): How fast is Chemaxon RDBMS Search?ChemAxon
Ákos' study aims to provide an overview of ChemAxon's different search engines and web services. A benchmark will be presented along with statistics on the performance of the different JChem engines.
Chemaxon EU UGM 2022 | Translating data to predictive modelsChemAxon
Biological, chemical, and physical properties of molecules are encoded in their molecular structure. The challenge lies in discovering the relationships between the structure of the molecular graphs and the measured activity. In this presentation, we introduce Chemaxon’s new product, the Trainer Engine. It is designed to streamline the workflow starting from input data containing measured activities until validated models are implemented for a wide audience.
In addition to summarizing our results obtained with various machine learning model training scenarios, our goal is to highlight the model inference aspects. Accordingly, we present an integration use case with Chemaxon’s Design Hub. Connecting these applications widens the range of information resources available for decision-making on compound series to enhance drug discovery pipelines.
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BioExcel Use case 6: Open PHACTS - leverating integrated pharmacological datasets for cross-domain queries.
Presented at: BioExcel All Hands meeting, Schiphol, 2016-04-21
Source: http://slides.com/soilandreyes/2016-04-21-bioexcel-usecase-openphacts/
WSO2 Data Analytics Server is a comprehensive enterprise data analytics platform; it fuses batch and real-time analytics of any source of data with predictive analytics via machine learning.
The Open PHACTS project delivers an online platform integrating a wide variety of data from across chemistry and the life sciences and an ecosystem of tools and services to query this data in support of pharmacological research, turning the semantic web from a research project into something that can be used by practising medicinal chemists in both academia and industry. In the summer of 2015 it was the first winner of the European Linked Data Award. At the Royal Society of Chemistry we have provided the chemical underpinnings to this system and in this talk we review its development over the past five years. We cover both our early work on semantic modelling of chemistry data for the Open PHACTS triplestore and more recent work building an all-purpose data platform, for which the Open PHACTS data has been an important test case, what has worked well, what's missing and where this is is likely to go in future.
Big Data Europe is a EU funded Horizon2020 project and will undertake the foundational work for enabling European companies to build innovative multilingual products and services based on semantically interoperable, large-scale, multi-lingual data assets and knowledge, available under a variety of licenses and business models.
The Open PHACTS Discovery Platform is bringing together pharmacological data resources in an integrated, interoperable infrastructure, and has been developed to reduce barriers to drug discovery in industry, academia and for small businesses.
The first round of pilots for the Big Data Europe project is about to enter the evaluation phase. This also holds for the Societal Challenge 1: Health. For this challenge the Open PHACTS foundation, Manchester University and the VU Amsterdam are working on the Open PHACTS docker and its integration with the Big Data Europe infrastructure.
This presentation will give you:
- a general overview of the infrastructure and the status of the generic components that are being developed
- an outline of the Societal Challenge and the rationale for the pilot
a look into the future pilot options
The intended audience are people acquainted with basic development tools like Docker and GitHub with an interest in Big Data and Drug Discovery.
Transform 2014: Best Practices in Integrating Analytics into Your EnvironmentKofax
Getting started with Kofax Analytics for Capture and Kofax Analytics for TotalAgility is the first step to gaining full operational control of your environment. To realize the full potential of these solutions, this presentation will share best practices for effective implementation and preparation for options to extend these solutions to adding Kofax analytics to your capture and BPM implementations. Topics include: planning for the implementation of the base solutions, customization of metrics, dashboards and reports, and the addition of operational data from other systems of record.
Marios Chatziangelou presents the EGI applications database | OSFair2017 Workshop
Workshop overview:
This collaborative workshop comes in the context of coordinating EOSC related activities across large European infrastructures at European and national level. The workshop will offer an opportunity for cross-pollination on issues ranging from open scholarship to technical service provision, training, community engagement and support. OpenAIRE NOADs, EGI NGIs, GEANT NRENs and other national e-Infrastructure representatives will discuss gaps, synergies, coordination and service integration opportunities.
DAY 3 - PARALLEL SESSION 6 & 7
Open chemistry registry and mapping platform based on open source cheminforma...Valery Tkachenko
The Open PHACTS project (openphacts.org) is a European initiative, constituting a public–private partnership to enable easier, cheaper and faster drug discovery. The project is supported by the OpenPHACTS Foundation (www.openphactsfoundation.org) and funded by contributions from several pharmaceutical companies. As part of Open PHACTS, a 'Chemical Registration Service” was created to register chemicals of interest to the project, allowing compound linkage between data sets. A key concept is the support for 'scientific lenses,' which allows hierarchical mapping of chemical entities, including supporting characteristics such as charge state, tautomerism and stereochemistry. Open PHACTS aggregated various databases, including ChEMBL, ChEBI, HMDB, DrugBank, PDB, MeSH, and WikiPathways. A new project builds on the Chemical Registration Service to establish an open chemistry registry and mapping service for general data set linkage. This expansion requires the support of multiple cheminformatics formats, the conversion and mapping of various identifiers, harmonized but configurable standardization, validation of the chemical structures, and the creation of new identifiers, to produce scientific lenses, or 'link sets'. Furthermore, these identifiers will be related to the compounds chemical names (IUPAC and trivial) and related chemical structures. This presentation will describe our ongoing work to create a fully open source, easy to install platform, which supports the ideas introduced by the Open PHACTS project and expands it with community data including, for example, the data now available from the EPA CompTox Chemistry Dashboard (comptox.epa.gov). This new platform supports chemical formats and provides for identifier conversion and cross-validation between datasets. The project is completely based on open source cheminformatics toolkits and available as a set of libraries, docker images and a web frontend based on FAIR and Open Data principles. The openness of this platform will allow for scientists to process their own datasets, and make them interoperable with other online chemical databases.
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Biological, chemical, and physical properties of molecules are encoded in their molecular structure. The challenge lies in discovering the relationships between the structure of the molecular graphs and the measured activity. In this presentation, we introduce Chemaxon’s new product, the Trainer Engine. It is designed to streamline the workflow starting from input data containing measured activities until validated models are implemented for a wide audience.
In addition to summarizing our results obtained with various machine learning model training scenarios, our goal is to highlight the model inference aspects. Accordingly, we present an integration use case with Chemaxon’s Design Hub. Connecting these applications widens the range of information resources available for decision-making on compound series to enhance drug discovery pipelines.
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In this solver, the Helmholtz equation can be solved by helmholtzFoam. Also, the Helmholtz equation with uniformly dispersed bubbles can be simulated by helmholtzBubbleFoam.
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Climate Science Flows: Enabling Petabyte-Scale Climate Analysis with the Eart...
EUGM 2014 - Marco Brazzarola (Aptuit): Aptuit Compound Registration and Integrated Discovery Data Management with the ChemAxon platform
1. Presentation Title
Goes Here:
If a subtitle is required it
will appear here
PRESENTATION BY:
Author Names Go Here
Insert Date Here
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.
2
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
3
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
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
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
9
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
10
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
11
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)
12
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
13
19. IJC – Visualization tool
19
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
22. Overall System Architecture
22
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
23. 23
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