PLEXUS SUITE AND INSTANT JCHEM - ChemAxon · Plexus Assay (coming soon) - Processed assay data...
Transcript of PLEXUS SUITE AND INSTANT JCHEM - ChemAxon · Plexus Assay (coming soon) - Processed assay data...
PLEXUS SUITE
AND INSTANT JCHEM
Karla Jarkovská
INSTANT JCHEM
Create, explore and share chemical data
A desktop application designed for the chemist,
as well as extensible and powerful platform.
create, explore and share chemical and non-
chemical data in local and remote databases
• customisable database views
• integration of library enumeration
• dynamic population of columns with
singular and combined molecular
property and descriptor predictions.
Instant JChem
Step to the ancestor video
• changes and improvements - try it out on demo station
• pivoting
• show all child data
• create ijs file for connect in admin tool
• integration with plexus analysis
• RDF import update
• column freezing
Updates & Goals
Pivoting (available since Oct 2016)
Improved scripting support
• Customizable structure search options
• Biomolecule Toolkit & BioEddie
integration
• Improved usability
Instant JChem
To provide a stable core for custom solution…
SIMPLIFY
PLEXUS SUITE
Structure activity form for a given registered
compound – from IJC+MiniReg to Plexus
CompReg
CompReg
CompReg (later Inventory)
Assay - aggregated Assay Data
Analysis
Plexus ConnectConnect to Your Life Science Data any Time from
Anywhere
• The discovery user interface of Plexus Suite
• Browse, sort and search chemical structures
and related data
• Easy-to-deploy web services based tool
• Friendly environment for the chemist
with a minimal learning curve
Connect benefits
• Easy to use
• Thin client (web based)
• Easy company-wide deployment
• Better security for external collaborators
• Can reuse stuff from Instant JChem:
• Performance benefits due to a middle-tier
• Integration with other modules
• Plexus Design
• Plexus Analysis
• ChemAxon Hosted/Cloud based option
Coming soon – Spotfire integration
• Both Instant JChem
and Connect
• Spotfire bridge plugin
• Permanent list
• SecureInstant JChem Plexus ConnectSpotfire
with plugin
database
Plexus Connect
serverpermanent
list
permanent list
secure connection
Plexus ConnectUpdates and Goals
• Going web based - the ultimate goal
• Schema changes
• Form designer
• Improved scripting support
• Improved usability
• Lists handling
• Advanced query options
Plexus Analysis
Curve fitting
Linear regression
Smooth interaction with large datasets
Compound Registration
• Hierarchical storage
o Parent structures
o Salt/solvate forms
o Batches/lots
• Multi-component
structures
• Markush structures
Parent
Version 1
Batch 1
Batch 2
Version 2 Batch 3
Plexus Design
Creation and analysis of large virtual libraries
Plexus Assay (coming soon)
- Processed assay data uploader
- Standardization of data and non-numerical values
- Procedure mapping
- Field mapping
- Data aggregation
How the items fit together
• Released products in sync
• + longer video of a complete usecase
– Create reaction enumeration
– Perform some analysis
– Report in connect
– On ps-demo
Can be done only as soon as I have good connection
Platform to
connect, discover
and navigate
through different
applications
Application management
User management
Authentication
Security
Synergy (coming soon)
18
CompReg
Assay (Inventory)
ChemAxon
Synergy
DISCOVERY
DATA CAPTURE
3rd PARTY TOOLS
Workflow Tools
Modelling
SAR reports
Query, Report
Data Analysis
Ontology
Integrated 3rd party tools
and POCs
Design
IJC/Connect Analysis
Registration
ELN
Inventory
Plexus as a platform
Compliance
Checker
Marvin Live
ChemLocator
ChemAxon supporting
tools
THANK YOU
Karla Jarkovská