Anna Pelliccioli
Novartis Institutes for Biomedical Research (NIBR) IT
Moving away from ISIS software with ChemAxon's help
ISIS/Draw
Draw Structures
Chemistry software at NIBR, before ChemAxon
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 2
ISIS for Excel
Structures in spreadsheets
ISIS/Base
Personal structure databases
Personal reaction databases
CambridgeSoft
ELN
ChemOffice
Direct Cartridge
Chemistry search in Oracle
Duplication of functionality
ISIS software no longer
supported
ELN search very slow
Ceres (ISIS/Base + ISIS/Host)
Historical collection of Novartis reactions
Screening sample database
ACD
Other purchased databases
Chemistry software at NIBR
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 3
CambridgeSoft
Chemdraw
CambridgeSoft
Chemdraw/Excel
ChemAxon
JChem Cartridge
Let’s ask ChemAxon
If they can help...
ISIS/Draw
Draw structures
Ceres (ISIS/Base + ISIS/Host)
Historical collection of Novartis reactions
Screening sample database
ACD
Other purchased databases
ISIS for Excel
Structures in spreadsheets
ISIS/Base
Personal structure databases
Personal reaction databases
Direct Cartridge
Chemistry search in Oracle
ISIS Software Usage at NIBR
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 4
Emeryville Cambridge (HQ)
Horsham
Basel
Singapore (NITD)
Shanghai
Over 1600 scientists with ISIS software installed
Instant JChem Evaluation as ISIS/Base replacement
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 5
A group of chemists in Basel, Horsham, Cambridge were given an introduction and asked to try it
Collected a list of use cases to test in IJC
Tried local reaction and structure databases
Set up IJC as interface to a large (10 Mi. structures) Oracle database running JChem Cartridge
Chemists liked it! IJC is a valid replacement for ISIS/Base
Fast data import (SDF, RDF)
Fast structure search
Form creation is easier than in ISIS/Base
Connecting to Oracle and searching worked well
A few missing
features were
also identified
IJC Evaluation - continued
Features requested:
Ability to export a subset of data from a central database into a local database
Better support to move projects from Development to Test to Production environments
Improved export to RDF for databases having several structure fields per record
Greater flexibility when adding data to an existing database
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 6
Overall experience was very positive. Great support
and responsiveness from ChemAxon. Thanks
IJC Rollout – Deployment
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 7
JChem Cartridge
SDF,RDF,CSV...
Local Database
Shared Database Project Team, Lab...
Single User
Java Webstart with UrlWebApp
Oracle instance running JChem Cartridge for shared projects
Customized security module for IJC to integrate with our authentication and authorization infrastructure
IJC Rollout – ISIS/Usage Survey
All ISIS users asked to fill out a survey on ISIS/Base Usage. Around 10% responded.
Some use only ISIS/Draw
Many local ISIS/Base databases
• Personal collections of structures
• Personal reaction databases
• Project databases
• Lab inventories
• Old biological data not available elsewhere
A few ISIS/Host databases we didn’t even know of...
Access ACD and internal reaction collections in Ceres
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 8
ISIS/Base -> Instant JChem Migration
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 9
What to do:
Export data from ISIS/Base as SDF/RDF
Choose between local and shared database
Set up a project in IJC
Import data
Create forms
How to do it:
Hands-on workshops with chemists bringing their
own databases
Step-by-step how-tos to print out
Short task-oriented videos
Screening sample database
ACD
MDDR, CMC
Metabolite
Chirbase
Current Chemical Reactions
Historical collection of Novartis reactions
Ceres – ISIS/Base + ISIS/Host
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 10
?
?
Greg’s talk tomorrow will tell you all about it
New Web
application
IJC Rollout Summary
ISIS/Base -> IJC Migration is ongoing
Trying to use the possibility to store data in Oracle and create shared projects as much as possible
Scientists will be able to use ISIS Software until it breaks but we hope to persuade as many as possible to move.
Greatest hurdle is not technology, but getting people to read their Email and come to the workshops!
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 11
IJC beyond ISIS Replacement: accessing the NIBR data warehouse
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 12
Data warehouse
Web Services
DART (Data
Analysis and
Reporting Tool)
Query Definition
+ Fields to
display
Data IJC Forms
Define Query
Define Fields to Display
View data in Spreadsheet
1
2
3
4
Query Definition
+ Fields to
display
Data
IJC beyond ISIS Replacement: accessing NIBR Chemical properties calculation Framework
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 13
Web Services for
Calculation of
Chemical Properties
Currently not using ChemAxon’s calculators
Framework currently accessed by Spotfire, Focus...
Integration with NIBR’s framework will provide consistency with
values displayed by other applications
SMILES/Compound Nr.
clogP, PSA....
Most functionality provided by ISIS/Software in the past is being replaced with IJC
Some customization work was necessary (authentication, authorization).
ChemAxon is developing a custom web application for us
IJC is a versatile tool that can be used way beyond ISIS replacement
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 14
Conclusions
Acknowledgements
NIBR GDC/CPC
Ansgar Schuffenhauer
Graham Bloomfield
Nikolaus Stiefl
Peter Meier
Roger Fujimoto
Wolfgang Miltz
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 15
NIBR IT
David Wayne Hughes
Gregory Landrum
Manuel Schwarze
Rainer Stock
Sadik Keshwani
Stephanie Weeks
ChemAxon
Alex Allardyce
Mihály Medzihradszky
Masoud Kalali
Tim Dudgeon
Backup
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 16
IJC Viewlet
| ChemAxon UGM 2012 | Anna Pelliccioli | 22.05.2012 | Moving away from ISIS software | Business Use Only 17