plexus suite and instant jchem - chemaxon · plexus assay (coming soon) - processed assay data...
TRANSCRIPT
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PLEXUS SUITE
AND INSTANT JCHEM
Karla Jarkovská
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INSTANT JCHEM
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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
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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
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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
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PLEXUS SUITE
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Structure activity form for a given registered
compound – from IJC+MiniReg to Plexus
CompReg
CompReg
CompReg (later Inventory)
Assay - aggregated Assay Data
Analysis
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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
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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
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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
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Plexus ConnectUpdates and Goals
• Going web based - the ultimate goal
• Schema changes
• Form designer
• Improved scripting support
• Improved usability
• Lists handling
• Advanced query options
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Plexus Analysis
Curve fitting
Linear regression
Smooth interaction with large datasets
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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
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Plexus Design
Creation and analysis of large virtual libraries
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Plexus Assay (coming soon)
- Processed assay data uploader
- Standardization of data and non-numerical values
- Procedure mapping
- Field mapping
- Data aggregation
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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
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Platform to
connect, discover
and navigate
through different
applications
Application management
User management
Authentication
Security
Synergy (coming soon)
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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
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THANK YOU
Karla Jarkovská