CHEMAXON SOLUTIONS

Ákos Tarcsay

FINDING NOVEL COMPOUNDS

WITH IMPROVED OVERALL

PROPERTY PROFILES

Two faces of one world

Footprint – Linked Data

Str

uctu

re

Reactions

Analytical

Batch

Phys-Chem

Assay

Project

Literature

Analogues

• Creating chemical content smoothly

• Smart guide in your chemistry universe

• Chemical intelligence in your environment

• Hidden complexity, light-weight data management

Facilitating science

Lab

Data

Report

Developing on user needs

User workflow

Pillars

Solving challenges

Solutions

Hosted Solutions

•Representation

•Engines

•Smart automation

•Complex problem solving

•Could services

BREAKING DOWN BOUNDARIES

Construct entities without boundaries

Representation

Sketch

Chemistry(atom graph)

Marvin

Marvin JS

Macromolecule (monomer graph)

BioEddie

Convert

Single

ChemCurator

Markush Editor

Content source

ChemLocator

JChem for SharePoint

Rich variety of representation types

ReactionsSmall

molecules

Markushstructures

Polymers

Fuzzy structures

Conjugates

Mixtures

Macro

molecules

Construct entities without boundaries

Reactor Markush Enumeration

Available in:

- Command line

- JChem for Excel

- KNIME, Pipeline Pilot

- Reactor / Makush Editor

- Instant JChem

- Plexus Design

Source

Single chemical

content (sdf, mrv, ...)

Relational DB

(Oracle, PostgreSQL,

MySQL, MSSQL,...)

Unstructured documents

(docx, html, pdf, xlsx, ... @

local drive, OneDrive, Google, ...)

Single Spreadsheet

(xlsx)

Representation JChem Engine

Command line

Workflow tools

KNIME

Pipeline Pilot

JChem Base (API)

SQL

JChem Oracle Cartridge

JChem PostgreSQL

CartridgeJChem Web

Services

Instant JChem

Plexus

Compound Registration

Connect

ChemLocator

JChem for SharePoint

JChem for Office

Biomolecule Toolkit

MadFast Similarity Search

Access without limits

JChem: database engine for chemistryManage chemical information without compromise

Avoiding availability bias - Time

Real time query speed with

JChem PostgreSQL Cartridge

- Single query against 8M structures

- 80% similarity all hits in 9 ms

Quick hits list

Higher DB performance

Solving chemistry problems faster

Technology stack depending on user workflow

User workflow

Pillars

Solving challenges

Solutions

Hosted Solutions

•Representation

•Engines

•Smart automation

•Complex problem solving

•Could services

SOLVING CHALLENGES

Solving Challenges

Chemical search on content sources

•ChemLoactor

Controlled substance detection

•Compliance Checker

Compound registration

•Compound Registration

Registering biomolecules

•Biomolecule Toolkit

Design and idea management

•Marvin Live

Searching large resources

•MadFast Similarity Screen

C:\\

Shared Directories

Solving Challenges - MiningChemical search in unstructured data

Documents (docx, html, pdf, ...)

Solving Challenges - Search

Avoiding availability bias – Size

Real time query speed with

MadFast Similarity Search

Utilizing the chemical space of

fragments

Hit expansion - SAR by catalogue

Solving Challenges - Design

CADD, MedChem

Marvin Live

Idea Management

Single platform to facilitate innovation in medicinal chemistry

Solving Challenges - Biomolecules

Lys Storage and

Search engine

SumbmissionValidation,

CanonicalizationEvaluate Matches

Store DataSearch Data

ASSEMBLE INTO SOLUTIONS

Additional data

consumers

Cheminformatics Platform

„Driven by the very positive response from our chemistry community,

we have fully integrated Instant JChem (ChemAxon) into NIBR’s

application and data landscape via a collection of Java plugins and

Groovy scripts.”

Compliance

Check

Calculators

Search engine,

Markush technology

Visualization

and report

Cheminformatics Platform

Additional data

consumers

LDAP

Search

engineVisualization

and report

Additional data

consumers

Cheminformatics Platform

"I don’t think there is any other vendor that we are working with

whom we would trust with our chemistry environment”

Compound

RegistrationCalculators

Search

engine

Visualization

and report

Instant JChem JChem for

Excel

Additional data

consumers

Cheminformatics Platform

Compliance

Check

Compound Registration

Search

engine

Visualization

and report

Idea

Management

Mine

Create

Register

Comprehend

Publish

Naming / Annotating

ChemCurator

ChemLocator

Sketcher tools

Marvin / Marvin JS

BioEddie

Property Calculations

Reactor / DesignCompound/Project

Management

Marvin Live

Compliance Checker

Compound Registration

Biomolecule Toolkit

Instant JChem

Search and Display

JChem Engines

Plexus Suite

JChem for SharePoint

MadFast SS

Report

JChem for Office

Instant JChem

Plexus Suite

SOLUTIONS WITHOUT HASSLE

Trend: From Desktop to Web

- Server-client system

- Heavy lifting is done on server side, thin client for end users

- Easy deployment and scale-up in multi user environment

- Platform independent

- Accessible everywhere

- Improved interoperability

- Enabling live collaboration

ChemAxon web based toolsNeed Solution

Automatic document annotation ChemLocator

Annotation, property calculation and search Chemicalize

Ultra fast similarity search MadFast Similarity Search

Enumeration and design Plexus Design

Chemical sketcher Marvin JS

Collaboration and idea management Marvin Live

Controlled substance detection Compliance Checker

Registration Compound Registration

Macromolecule registration Biomolecule Toolkit

Macromolecule/HELM sketcher BioEddie

Search and browse Plexus Connect

Charting and analysis Plexus Analysis

Example hosted soultion

Compliance

Check

Compound Registration

Search

engine

Visualization

and report

Idea

Management

Powerful tools are needed to have a

precious brilliant cut

Translating chemical information to chemical

innovation User workflow

Pillars

Solving challenges

Solutions

Hosted Solutions

•Representation

•Engines

•Smart automation

•Complex problem solving

•Could services

THANK YOU