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InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
InfoChem Product Presentation
ICIC - International Conference for the Information Community
Nice, France, October 19, 2015
Dr. Valentina Eigner-Pitto
1 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
InfoChem at a Glance
People
• 21 full time employees
(Munich office)
• 2 consultants in UK
• 60 freelance abstractors
(residing offshore)
Company
• specialized in chemoinformatics
• founded in 1989
• based in Munich, Germany
• owned by Springer Nature
Business Areas
• Software products
• Projects
• Text/Data mining
• Database building
Customers
• Pharmaceutical industry
• Chemical industry
• Scientific publishers
• Academia
• IP Professionals
Company overview 2 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Business Areas
Software
• ICFSE, ICCARTRIDGE, ICCHEMDESK
• ICMAP, CLASSIFY, ICNameRXN
• ICSYNTH, ICFRP, ICEDIT, ICTOOLS
• Markush…
Services
• Project development
• Consulting
• Database building
Content
• SPRESIweb, SPRESImobile
• Patents / Structures
• Chemisches Zentralblatt
Structural Database
Data Mining Projects
• Chemical entity recognition
• Name to structure conversion
• Image to structure conversion
• ChemDraw CDX files work-up
Company overview 3 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Services
Content Data Mining Projects
• Project development
• Consulting
• Database building
• SPRESIweb, SPRESImobile
• Patents / Structures
• Chemisches Zentralblatt
Structural Database
• Chemical entity recognition
• Name to structure conversion
• Image to structure conversion
• ChemDraw CDX files work-up
Software
• ICFSE, ICCARTRIDGE, ICCHEMDESK
• ICMAP, CLASSIFY, ICNameRXN
• ICSYNTH, ICFRP, ICEDIT, ICTOOLS
• Markush…
Business Areas
Company overview 4 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
N
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Software Tools for Reaction Prediction: ICSYNTH, ICFRP
Target Starting material
Reaction prediction tools 5 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
User Interfaces
Web-application
Pipeline Pilot component
Knime node
Reaction prediction tools: Interfaces 6 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Visualization
Reaction prediction tools: New in ICSYNTH 7 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Visualization
Reaction prediction tools: New in ICSYNTH 8 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Visualization
Reaction prediction tools: New in ICSYNTH 9 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Visualization
Reaction prediction tools: New in ICSYNTH 10 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Academic Version
• „ Light version “
o Simplified user interface
o No definition of strategy and modification of parameters
Reaction prediction tools: New in ICSYNTH 11 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Academic Version
• „ Light version “
o Simplified user interface
o No definition of strategy and modification of parameters
• ONE chemistry-knowledge source
o Standard organic chemistry reactions from text books
• Goals
o Teach organic synthesis lab classes
o Support retrosynthesis planning
o Introduce principles of computer aided synthesis design (CASD)
Reaction prediction tools: New in ICSYNTH 12 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
chemical space (10180)
Methods in Compound Design
bioactive chemical space (1060)
published (108)
private collections (106)
• Markus Boehm, Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
(http://www.wiley-vch.de/books/sample/3527326367_c01.pdf)
• Peter Ertl, Novartis http://peter-ertl.com
• Andy Barker et al. AstraZeneca, http://dx.doi.org/10.1016/j.drudis.2012.10.008
Reaction prediction tools: Why ICFRP? 13 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Methods in Compound Design
(10180)
(1060)
(108)
(106)
• Markus Boehm, Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
(http://www.wiley-vch.de/books/sample/3527326367_c01.pdf)
• Peter Ertl, Novartis http://peter-ertl.com
• Andy Barker et al. AstraZeneca, http://dx.doi.org/10.1016/j.drudis.2012.10.008
parent (molecule, scaffold,
fragment, …)
Traditional approach
molecular
descriptors and
filters
new virtual molecules
• synthesis evaluation
• literature search
• synthesis route search
Reaction prediction tools: Why ICFRP? 14 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Methods in Compound Design
(10180)
(1060)
(108)
(106)
parent (intermediate, building block)
ICFRP approach
1 step reaction
new virtual molecules
molecular
descriptors and
filters
Reaction prediction tools: Why ICFRP? 15 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Methods in Compound Design
(10180)
(1060)
(108)
(106)
parent (intermediate, building block)
ICFRP approach
1 step reaction
new virtual molecules
• from PC to lab bench
• quicker hypothesis check
molecular
descriptors and
filters
new test compounds
Reaction prediction tools: Why ICFRP? 16 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Methods in Compound Design
(10180)
(1060)
(108)
(106)
parent (intermediate, building block)
ICFRP approach
1 step reaction
new virtual molecules
• from PC to lab bench
• quicker hypothesis check
molecular
descriptors and
filters
new test compounds
parent (molecule, scaffold,
fragment, …)
Traditional approach
molecular
descriptors and
filters
new virtual molecules
• synthesis evaluation
• literature search
• synthesis route search
+
Get here faster
Reaction prediction tools: Why ICFRP? 17 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
Multistep Synthesis Starting from a Building Block
Reaction prediction tools: ICFRP use case 18 / 19
InfoChem Copyright © 2015 Dr. Valentina Eigner Pitto Product Presentation ICIC 2015, Nice, France, October 19
InfoChem GmbH: www.infochem.de, www.spresi.com, [email protected]
Visit us at the InfoChem booth!
19 / 19