moving away from isis software with chemaxon's help · moving away from isis software with...

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


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)



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


Emeryville Cambridge (HQ)

Horsham

Basel

Singapore (NITD)

Shanghai

Over 1600 scientists with ISIS software installed

Instant JChem Evaluation as ISIS/Base replacement


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


Overall experience was very positive. Great support

and responsiveness from ChemAxon. Thanks

IJC Rollout – Deployment


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


ISIS/Base -> Instant JChem Migration


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


ACD

MDDR, CMC

Metabolite

Chirbase

Current Chemical Reactions


Ceres – ISIS/Base + ISIS/Host


?

?

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!


IJC beyond ISIS Replacement: accessing the NIBR data warehouse


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


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


Conclusions

Acknowledgements

NIBR GDC/CPC

Ansgar Schuffenhauer

Graham Bloomfield

Nikolaus Stiefl

Peter Meier

Roger Fujimoto

Wolfgang Miltz


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


IJC Viewlet


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