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Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Instant JChem
INFORMATICSMATTERS
Informatics solutions for drug discovery
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Instant JChem is…
• An “out of the box” desktop application designed for biologists and chemists
• A fast and scalable database application for chemistry
• A modular platform for developing future chemistry applications
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Aims of Instant JChem
• Provide a desktop alternative to current applications such as ISIS, Accord etc.
• Easy to install, manage and update
• Maintain an open modular extensible platform to allow new functionalities to be continually added (by users, ChemAxon and ChemAxon partners)
• Integrate other ChemAxon toolkits upon demand
• Client led development
• Fully documented and supported
• Localizable
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Key strengths
• Ease of deployment in multi user environment
• Flexible deployment options
• Simple and easy to use
• Fast and scalable
• Easy to create form and table based reports
• Powerful search functionality
• Powerful chemistry functionality
• Import, export and merge capabilities
• Modular and extensible
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Database creation
• Create databases in seconds• Multiple databases can be
open• Local and remote databases
supported• Derby, Oracle, MySQL
• Customize by defining additional fields
• Support for relational data• Support for multiple structure
table types• Molecule, Reaction, Query,
Markush, Any Structures
For more information about database handling and search:http://www.chemaxon.com/conf/JChem_Base.ppt
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Import and export
• Flexible options for defining how to import files into the database
• Merge data from multiple files into one dataset
• Export wizard allows data to be exported to files
• Standard file formats supported such as SD & RD files and Daylight smiles
• Support for multiple encodings (e.g. Japanese text)
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Calculations and predictions
• Add calculated or predicted properties using chemical terms fields
• Values automatically updated when structures edited or added
• Wide range of functions available
• Examples:– logP/logD
– pKa
– H-bond donor/acceptors
– Lipinski rule of 5
– Bioavailability
– IUPAC Name
• Can be used as filters for searches
For more information about structure based prediction and other functions of ChemAxon’s Chemical Terms: http://www.chemaxon.com/jchem/doc/user/ChemicalTerms.html
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Chemical business rules - Standardizer
• Control the way structures are handled
• Nitro group representation
• Counter-ions
• Explicit hydrogen atoms
• Tautomers
For more information about structure canonicalization: http://www.chemaxon.com/conf/Standardizer.ppt
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Grid View
• A chemically aware table suitable for very large data sets
• Multiple views can be open and visible at any one time
• Data in the table can be sorted, queried and formatted
• Structure changes update predicted properties dynamically
• Various display options are possible
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Form view
• Custom forms can be designed.
• Relational data can be displayed
• “Snap to edges” aids form design
• Form Widgets are bound to data fields
• Form widgets expected to become major extension point
• Extensible widgets and renderers
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Flexible display options
• Views can be configured to format data according to users needs
• Here options for structure display are being specified
• Support for 2D and 3D structure display
• Support for sub-structure highlighting and alignment to query structure
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Relational data
• Relational data can be displayed in master-detail forms
• Relational models can be built using the Schema and Data Tree editors
• “Relationships” modelled on (and use) database foreign key constraints
• Import of relational data from MDL’s RDF format files.
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Query
• Form based query and query builder provide alternative ways of defining queries
• Complex queries are rapidly executed even with millions of structures
• Indexes can be added to improve performance
• Relational and AND and OR type queries can be specified
• Filter results with chemical terms expressions
• Alignment and substructure highlighting in results
For more information on search features: http://www.chemaxon.com/conf/Structural_Search.ppt
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Query extensions
• Overlap analysis– Compare one set of
structures with another
• Federated search– Run a structure
search across multiple structure tables at once
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
List and Query Management
• Queries can saved and re-executed
• Lists of results can be saved and restored
• Queries can be restricted to a list of entries
• List and queries can be copied or shared between users
• Lists can be combined with Intersection, Union, XOR, A not B logic
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Markush search and enumeration
• Markush table type for storing Markush structures– Combinatorial libraries– Patents
• Perform structure searches against the Markush structures
• Enumerate a Markush structure– Full enumeration– Random enumeration– Enumerate within context
of a query structure
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Deployment
1. Traditional installer• Updated modules can be
downloaded and installed• Allows you to keep up to
date with the latest features and fixes
• Customers can configure their own update center
• Distribute your own plugins
2. Java Web Start• Zero install option• Deployable at customer’s
site
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Multi-user environments
• Pre-configured settings for multi-user environments• Centralised deployment through Java Web Start• Centralised project and connection configuration• Centralised license management
• Multi-user databases• Access control• Sharing of views, queries, lists
• ‘IJC URLs’: click on a hyperlink in web/email and:• IJC opens (installing if necessary)• Open the specified view• Apply the specified query or list
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Licensing
• ‘Personal’ (no license required)• Free for commercial and academic users• Local databases only - no search limitations• Default standardization included (custom standardization
requires standardizer license)• Most chemical terms functions require calculator plug-in
licenses• Markush features need licenses
• ‘Enterprise’ (requires license)• Shared databases (Oracle and MySQL)• Multi-user collaboration
• ‘Calculations pack’ (requires license)• All calculator plugins• Standardizer • Only for use in a local database
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
IJC Development curve
IJC 1.0Nov 2006
IJC 2.0Aug 2007
IJC 2.1Sep 2007
IJC 2.2Jan 2008
IJC 2.3Apr 2008
Database creationLocal and remote DBsFile import/exportQuerySpreadsheet viewOverlap analysis
Form viewRelational dataAdvanced queryMulti user accessSecurityAPI
List managementQuery management
Form based queryShared views, lists, queriesFederated searchLDAP based securityExport to ExcelJava Web StartForm printing
Marvin/JChem 5.0Shared projectsIJC URLsMarkush features
• Rapid development since Jan 2006 start
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Future developments
Functionality Architecture ChemAxon tools Applications
More field types (esp. biological types)
More display widgets
Calculated fields
Charting & visualisation
Conditional formatting
IJC serverImproved APIScriptingPivoted data
JChem cartridgeReactorLibMCSJKlustorMarvin SpaceR-group analysisNew licensing system
Chemical RegistrationAssay data managementVirtual screeningLibrary design
• Development is rapid and accelerating– capacity is being doubled (2007 Q1 vs 2008 Q1)
• User feedback drives future development
Instant JChem (IJC) — April 2008Confidential . Copyright© 2008 ChemAxon Kft, Informatics Matters Ltd
Further information
• Web pages & Download
• http://www.chemaxon.com/instantjchem
• Licensing
• Support forum
• http://www.chemaxon.com/forum/forum62.html
• Animations
• http://www.chemaxon.com/anim/ijc.html