chemaxon@idbs · 2017. 6. 27. · parallel synthesis console s apply stoic. defaults reaction views...

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ChemAxon@IDBS Dr Jonathan Davies

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Page 1: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

ChemAxon@IDBS

Dr Jonathan Davies

Page 2: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 2 © IDBS 2013

Chemistry@IDBS

We have been providing chemistry solutions for our

customers for more than 10 years using IDBS

technology coupled with that from third parties.

Page 3: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 3 © IDBS 2013

Page 4: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 4 © IDBS 2013

E-WorkBook@IDBS

Synthesis workflow ◦ Single step synthesis

◦ Multi-step synthesis

◦ Parallel synthesis

Structure searching

Chem. spreadsheet ◦ Chem. calculations

◦ SD files

Chemistry data management for ELNs

Page 5: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 5 © IDBS 2013

ChemAxon@E-WorkBook

Marvin Integration

Page 6: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 6 © IDBS 2013

ChemAxon@E-WorkBook

Calculator Plug-in Integration

Page 7: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 7 © IDBS 2013

ChemAxon@E-WorkBook

Reactor Integration

Page 8: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 8 © IDBS 2013

ChemAxon@E-WorkBook

We are looking at more:

ChemAxon Cartridge integration anyone?

Markush and Metabolism pathways?

Page 9: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 9 © IDBS 2013

InforSense@IDBS

Workflow Engine with

Enterprise web portal

publication.

Page 10: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 10 © IDBS 2013

ChemAxon@InforSense

Workflow

Markush enumeration

Chemistry input/output

Canonical smiles

InChI

Reaction enumeration

Structure searching

R group decomposition

Maximum Common

Substructure

Chem Props.

LogP etc

Topology rings etc

Fragmentation

RD smiles

SD

mol

Page 11: ChemAxon@IDBS · 2017. 6. 27. · Parallel Synthesis Console s Apply Stoic. Defaults Reaction Views Setup Enumera te [DBS E-Work File Record Item Navigato r orkbook View Tools Window

Slide 11 © IDBS 2013

Thank you

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