usugm 2014 - miklós szabó (chemaxon): analysis & refinement in evolution of the chemaxon...

Analysis and Refinement

Miklos Szabo

Linear vs. Iterative Workflows

Á. Tarcsay and Gy. Keserű J. Med. Chem. 2013, 56, 1789−1795

Design Enumeration

Filters

Synthesis

Biology

response

Collaboration in Drug Discovery

Compound Library 1

Compound Library 2

Compound Library N

Library Analysis Workflow

Open Innovation in Drug Discovery

European Lead Factory

AstraZeneca

Chemical

Library Idea Submission Synthesis Biology

Scaffolds

SM + Reagents

Enumeration

Enumeration

Scaffolds

Reagents

Filters

Compliance Checker

Property Calculations

Toxic filters

Novelty Check

Full Str search

Sub Str search

Similarity search

CXN Consultancy

Web portal

KNIME, PipelinePilot

ELN Partners

JChem platform

Sharepoint

Library

Analysis

Library Analysis

Ref Set

10-100M

Novel Chem.

Library

1-5k

Report

Office Docs: PPT

Web portal: HTML

Files: PDF, SDF, XLS

Email

Sharepoint

Duplicate/Full Frag

search

Substructure Search

Fingerprint based

Overlap Analysis

Filters

Property Space

Toxic moieties

Reactive groups

Controlled substances

“Mad Fast”

1M x 1M

Real Time

Search

Overlap

Analysis

Nearest Neighbors Analysis

Water solubility plugin Fully integrated in all ChemAxon tools

Compliance Checker

Novelty Check - chemicalize.org

Webpage Viewer

Document Viewer

Properties Viewer

Search in Chemicalize

Search in the Web

C. Southan and A. Stracz, J Cheminform. 2013 5(1):20

CXN Calculators

Structure Filters

Compliance Checker

JChem for Excel

ELN - CXN Partners

JChem Technology

Enumeration

Scaffold

Reaction

Marvin

JChem for Office

Metabolizer

Chemicalize

3D Alignment

CXN Partners

JChem Technology

SAR analysis

IJC, JChem for Excel

Medicinal Chemistry Projects In

sta

nt

JC

hem

P

lex

us

Su

ite

Design Enumeration

Filters

Synthesis

Biology

response

Instant JChem and Viz

Instant JChem - What is new Text Search Highlighting Sort or Query by calculated fields

Instant JChem - Spotfire

Instant JChem - Collaboration

Data sharing

User privileges

Roles

Owners

Reporting

JChem for Office Single click SAR table

Structure and Property Filtering

Reaction and Scaffold Enumeration

Design - Metabolizer

Predict sensitive sites

Predict metabolic transformations

Detection of pathways

Design - 3D Alignment 3D Similarity - Screen3D benchmark A. Kalaszi et al, J Chem Inf Model. 2014 28 54(4):1036-49

Acknowledgement Anna Tomin

Application Scientist

Tim Dudgeon

Consultancy

Compliance Checker

Petr Hamernik

Instant JChem

András Strácz

Plexus Discovery

Chemicalize

György Pirok

Metabolizer

Ákos Papp

JChem for Office

László Antal

Disco T.,

Calculators

Solubility

József Szegezdi

Calculators

pKa, logP,

Tautomers

Solubility

Gábor Imre

Discovery Tools

Overlap Analysis

Daniel Szisz

Disco T, Calculators

Screen3D

Adrián Kalászi

Screen3D