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