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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
Sharepoint
Duplicate/Full Frag
search
Substructure Search
Fingerprint based
Overlap Analysis
Filters
Property Space
Toxic moieties
Reactive groups
Controlled substances
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
