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InfoChem GmbH
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

2. 2 / 11
Business Areas
Software
Services
• ICFSE, ICCARTRIDGE, ICCHEMDESK
• Project development
• ICMAP, CLASSIFY, ICNameRXN
• Consulting
• ICSYNTH, ICEDIT, ICTOOLS
• Database building
•…
InfoChem Core Technologies
Content
Data Mining Projects
• SPRESIweb, SPRESImobile
• Chemical entity recognition
• Patents / Structures
• Name to structure conversion
• Chemisches Zentralblatt
• Image to structure conversion
Structural Database
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

3. 3 / 11
What‘s going on at InfoChem?
Software
• ICEDIT
• ICSYNTH
• Publication about CLASSIFY
Content
• SPRESImobile
Data Mining Projects
• Progresses in ChemDraw files to structure/reaction conversion
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

4. 4 / 11
ICEDIT
• Structure and reaction editing tool available as application and as applet
• Advanced options for the definition of atom query features
• Advanced definition of R-groups
• Applet in JavaScript/HTML5
o Java independent
o better integration into
web applications
o platform independent
for mobile applications
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

5. 5 / 11
ICSYNTH: Concept and Advantages
N
1. Pre-processing
12
11
R2
R1
9
10
6
Template (2 levels):
1
14
5
3
2
4
8
7
O
13
Remove bond 1-3
Transform:
Remove bond bond between atoms 3 and 5
Make new single between atoms 3 and 6.
Remove bond 1-2
Automatic transform extraction
(IC
/CLASSIFY)
Strategies based only on fully algorithmic chemical knowledge
Decrease bond order of double bond 2=4 by 1.
Transforms
Make new single bond between atoms 3 and 4
Make new single bond between atoms 2 and 6.
Add group to atom 3:
MAP
-OH
Transform library
2. Synthesis planning
Reaction database
e. g.
SPRESI
proprietary databases
commercial databases
O
• Automatic transform generation from any reaction database (large data basis)
H
H
O
• Suggestions based on real (analogous) reactions
Target molecule
• Availability check of precursors in catalogs and databases
Reaction 1:
Precursor(s) 1
Transform x
Lookup
stored
examples
Transform x
Transform y
• Link to literature/database for the verification of suggested synthesis reactions
Precursor(s) 2
Reaction 2:
Transform y
O
H
H
O
...
Reaction n:
InfoChem Copyright © 2013
Precursor(s) n
Transform z
Target molecule
Product Presentation ICIC 2013, Vienna, October 13-16
Transform z
Dr. Valentina Eigner Pitto

6. 6 / 11
ICSYNTH: New in Version 1.6
• Major improvements in the precursor search algorithm
o molecule search directed by complexity-reduction
o handling of stereochemistry
• Completely new user interface
o based on JavaScript
o improved display of forms
o optimized management of projects
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

7. 7 / 11
ICSYNTH: New User Interface
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

8. 8 / 11
SPRESImobile
ICNameRXN
•
Automatic determination of specific reaction
names (Diels-Alder, Mannich, etc.)
•
Intuitive alternative to specifying complex
reaction queries
•
New release due Q1 2014
•
PISTOIA Alliance Appstore
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

9. 9 / 11
Reaction Mapping and Classification: CLASSIFY
•
•
Automatic categorization of reaction according to the type of
chemical transformation
Organization of large reaction databases and hit lists
•
CLASSIFY
Provides unique identifiers to link different reaction DB
An Algorithm for Reaction Classification
Kraut, Hans; Eiblmaier, Josef; Grethe, Guenter; Loew, Peter; Matuszczyk, Heinz; Saller, Heinz
Journal of Chemical Information and Modeling
•
Test set (as RDfile) contains 104 reactions from different reaction databases
•
Improve dataset, give suggestions to achieve a common standard
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

10. 10 / 11
Progresses in ChemDraw to Structure/Reaction Conversion
Extraction of structural information from ChemDraw CDX files: easy, or an
underestimated, difficult challenge?
Monday, October 14, 16:10
Josef Eiblmaier
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto

11. 11 / 11
Visit us at the InfoChem booth!
InfoChem GmbH: www.infochem.de, www.spresi.com, info@infochem.de
InfoChem Copyright © 2013
Product Presentation ICIC 2013, Vienna, October 13-16
Dr. Valentina Eigner Pitto