Instant J Chem - Introduction and latest

Instant JChem
Instant JChem Seminar series Q1 2009

Topics
Welcome and thanks
Brief introduction of ChemAxon and the IJC seminar
10 things that best describe IJC
Typical usage scenarios
User presentation
IJC developments, short and medium term
Demos
Questions and discussion

Product map

10 things that describe IJC
Simple and flexible deployment
Create and manage structure databases
Import/export/merge/edit data
Build tabular and form based reports
Run combined structure and data searches
Structure based predictions
Manage relational data
Access sophisticated chemistry features
Collaborate with other users
Extensible

1. Simple and flexible deployment

2. Create and manage structure databases

3. Import/export/merge/edit data

4. Build tabular and form based reports

5. Run combined structure and data searches

6. Structure based predictions

7. Manage relational data

8. Access sophisticated chemistry features

9. Collaborate with other users

10. Extensible

Typical usage scenarios How customers are typically using IJC

Build your own database
Create database and add tables from within IJC
Local DBs (“personal use”)
Oracle or MySQL DBs (“shared use”)
Import data
Make SD file data accessible to you and others
Canonicalize (chemical business rules)
Enter/Edit data
Report data (Build forms, tables etc.)
Search data
Export data

Report from existing database
Tables already exist in Oracle or MySQL
Data typically accessed in read-only mode
Tables and columns need to be “promoted” into IJC so that they can be used
Administrator typically prepares data and forms for others to use
DBA may have performed “magic” in the database – IJC will not understand all types of magic
Reporting, searching and export features of IJC still apply

Share data between sites/organisation
Allows sharing and collaboration between multiple sites or organisations
Shared database
Copy and distribute local databases
Allows control over how data will be seen
No need to import data
No assumption about what software other party has
Forms, formatting, queries, lists etc. can be pre-defined

Customise
Build your own extensions on top of the IJC APIs
Fill in the “missing bits”
Add functionality particular to your needs
Let us know what you are doing!
You might be doing something useful to others
We might be able to help
We need to know what bits of IJC should be extensible

Customer A
Mid size, multi-site biotech wants to manage multiple commercial content db’s (SD and RD files) as discrete db’s while giving users the ability to search all simultaneously
Features
Administrator prepares everything for users
Upgrading content is easy
Unlimited numbers of content

Customer B
Small start-up biotech looking for fast, enterprise wide deployment of IT infrastructure for all discovery data and interfaces.
Features
Use IJC as a simple chemistry and assay management tool
Tables created and data input via IJC
Access control restricts who can do what
Small amounts of “DBA magic” also involved

Customer C
Large biotech/CRO wants to stop re-inventing and supporting the wheel for project data while having flexibility to extend/customise
Features
For all in-house scientists
Provide data to their customers using IJC (confidence in customers view of received data)

Commercials
Flavors
Personal – free, but local database only
Calculations pack – all calculator plugins
Enterprise – shared databases
Enterprise + JChem API
Add-ons
Standardizer
Calculator plugins
Markush
Name to structure
(Reactor)
Licenses
Annual or perpetual

IJC developments short and medium term

Synchronisation with JChem releases
Starting late 2008 IJC releases aim to be synchronised with Marvin/JChem releases
Allows you to work with latest versions of Marvin/JChem and use IJC on the same data
We release IJC version within a day or two of the Marvin/JChem release
These are minor patch releases (e.g. 2.4.1, 2.4.2…) with mostly bug fixes
Major feature releases every 6 -9 months, hopefully in sync with Marvin/JChem major releases

Next Major IJC release
Expected end Q2 2009
Major features:
IJC server
URL fields
Schema editor improvements
Reactor integration
Probably in sync with Marvin/JChem 5.3

IJC server: key benefits
Searching on server
Reduced memory footprint on client
Faster searching
Faster startup time
Model does not have to be initialized on each client startup
Improved security
Build web apps and web services around IJC data

IJC server: current architecture Local DB IJC Client Database Remote DB Oracle cartridge

IJC server: server architecture IJC IJC Client Database IJC Server Services API Oracle cartridge Web Apps Web services

URL fields
Images, HTML, documents
Access as:
Static URL
Dynamic URL
DB column
Display in form and grid view
Allows:
Pulling in data from external sources
Handling new data types
Drill out to external sites

Schema editor improvements
Improved DB administration console
Data tree editor and schema editor merged to single component
Easier to use
Add support for additional database features
e.g. database views

Reactor integration
Perform chemically feasible syntheses in IJC
Draw generic reaction and enumerate
Enumerate using pre-defined reaction scheme
Reaction based enumeration in an IJC DB
Reactants come from IJC table
Restrict reactants to a particular list of compounds
Products written to IJC table
Calculate properties of the generated products
ChemAxon reaction library
Defines reactivity and selectivity rules etc.
Currently 145 reactions (being extended)

Future releases
3.1
Fine grain security
Custom roles
Table and column level access control
Calculated fields
Future
Charting/visualisation
More field + widget types
Copy between databases
Better reporting of assay data (e.g. from Activity Base)
More chemistry features

Thank you
ChemAxon: www.chemaxon.com
IJC: www.chemaxon.com/instantjchem/
Forum: www.chemaxon.com/forum/forum62.html
Questions?

Instant J Chem - Introduction and latest

by ChemAxon on Apr 06, 2009

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