Ákos Tarcsay CHEMAXON SOLUTIONS

Ákos Tarcsay CHEMAXON SOLUTIONS

FINDING NOVEL COMPOUNDS WITH IMPROVED OVERALL PROPERTY PROFILES

Two faces of one world

Structure Footprint Linked Data Reactions Analytical Batch Phys-Chem Assay Project Literature Analogues

Facilitating science Report Data Creating chemical content smoothly Smart guide in your chemistry universe Chemical intelligence in your environment Hidden complexity, light-weight data management Lab

Developing on user needs User workflow Pillars Representation Engines Solving challenges Solutions Hosted Solutions Smart automation Complex problem solving Could services

BREAKING DOWN BOUNDARIES

Construct entities without boundaries Representation Sketch Convert Chemistry (atom graph) Macromolecule (monomer graph) Single Content source Marvin Marvin JS BioEddie ChemCurator Markush Editor ChemLocator JChem for SharePoint

Rich variety of representation types Small molecules Reactions Mixtures Markush structures Polymers Macro molecules Conjugates Fuzzy structures

Construct entities without boundaries Reactor Markush Enumeration Available in: - Command line - JChem for Excel - KNIME, Pipeline Pilot - Reactor / Makush Editor - Instant JChem - Plexus Design

Access without limits Source Representation MadFast Similarity Search JChem Engine Command line Workflow tools JChem Base (API) SQL JChem Web Services Instant JChem KNIME Pipeline Pilot JChem Oracle Cartridge JChem PostgreSQL Cartridge Compound Registration Single chemical content (sdf, mrv,...) Relational DB (Oracle, PostgreSQL, MySQL, MSSQL,...) Biomolecule Toolkit Plexus Connect ChemLocator JChem for SharePoint JChem for Office Unstructured documents (docx, html, pdf, xlsx,... @ local drive, OneDrive, Google,...) Single Spreadsheet (xlsx)

JChem: database engine for chemistry Manage 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 Representation Engines Solving challenges Solutions Hosted Solutions Smart automation Complex problem solving Could services

SOLVING CHALLENGES

Solving Challenges Chemical search on content sources ChemLoactor Searching large resources MadFast Similarity Screen Design and idea management Marvin Live Controlled substance detection Compliance Checker Registering biomolecules Biomolecule Toolkit Compound registration Compound Registration

Solving Challenges - Mining Chemical search in unstructured data Documents (docx, html, pdf,...) Shared Directories C:\\

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 Single platform to facilitate innovation in medicinal chemistry Marvin Live CADD, MedChem Idea Management

Solving Challenges - Biomolecules Lys Storage and Search engine Sumbmission Validation, Canonicalization Evaluate Matches Store Data Search Data

ASSEMBLE INTO SOLUTIONS

Cheminformatics Platform Compliance Check Calculators Search engine, Markush technology Visualization and report Additional data consumers 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.

Cheminformatics Platform Search engine Visualization and report Additional data consumers LDAP

Cheminformatics Platform Compound Registration Calculators Visualization and report Search engine Additional data consumers Instant JChem JChem for Excel "I don t think there is any other vendor that we are working with whom we would trust with our chemistry environment

Cheminformatics Platform Compound Registration Visualization and report Idea Management Compliance Check Search engine Additional data consumers

Sketcher tools Marvin / Marvin JS BioEddie Property Calculations Reactor / Design Search and Display JChem Engines Plexus Suite JChem for SharePoint MadFast SS Mine Create Register Comprehend Publish Naming / Annotating ChemCurator ChemLocator Compound/Project Management Marvin Live Compliance Checker Compound Registration Biomolecule Toolkit Instant JChem 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 tools Need Solution Automatic document annotation ChemLocator Annotation, property calculation and search Chemicalize Ultra fast similarity search Enumeration and design Chemical sketcher Collaboration and idea management Controlled substance detection Registration Macromolecule registration Macromolecule/HELM sketcher Search and browse Charting and analysis MadFast Similarity Search Plexus Design Marvin JS Marvin Live Compliance Checker Compound Registration Biomolecule Toolkit BioEddie Plexus Connect Plexus Analysis

Example hosted soultion Compound Registration Visualization and report Idea Management Compliance Check Search engine

Powerful tools are needed to have a precious brilliant cut

Translating chemical information to chemical innovation User workflow Pillars Representation Engines Solving challenges Solutions Hosted Solutions Smart automation Complex problem solving Could services

THANK YOU