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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
InfoChem GmbH
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
Business Areas
InfoChem Core Technologies
Software Services
Content Data Mining Projects
• ICFSE, ICCARTRIDGE, ICCHEMDESK
• ICMAP, CLASSIFY, ICNameRXN
• ICSYNTH, ICEDIT, ICTOOLS
• …
• Project development
• Consulting
• Database building
• SPRESIweb, SPRESImobile
• Patents / Structures
• Chemisches Zentralblatt
Structural Database
• Chemical entity recognition
• Name to structure conversion
• Image to structure conversion
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
What‘s going on at InfoChem?
• ICEDIT
• ICSYNTH
• Publication about CLASSIFY
Software
Data Mining Projects
• Progresses in ChemDraw files to structure/reaction conversion
Content
• SPRESImobile
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
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
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• Applet in JavaScript/HTML5
o Java independent
o better integration into
web applications
o platform independent
for mobile applications
InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
ICSYNTH: Concept and Advantages
1. Pre-processing
2. Synthesis planning
Automatic transform extraction
(ICMAP/CLASSIFY)
N
Remove bond 1-3
Make new single bond between atoms 3 and 5Remove bond 1-2
Make new single bond between atoms 3 and 4
1
2
3
O4
5
6
7 8
910
R111
R212
13
14
Template (2 levels):
Transform:
Make new single bond between atoms 2 and 6.
Decrease bond order of double bond 2=4 by 1.
Add group to atom 3: -OH
Remove bond between atoms 3 and 6.
Transform x
Transform y
Transform z
Lookup
stored
examples
Target molecule
O
O
H
H
Precursor(s) 1
Precursor(s) 2
Precursor(s) n
Reaction 1:
Reaction 2:
Reaction n:
Transform x
Transform y
Transform z
...
Target molecule
O
O
H
H
Reaction database e. g.
SPRESI
proprietary databases
commercial databases
Transform library
• Automatic transform generation from any reaction database (large data basis)
• Suggestions based on real (analogous) reactions
• Availability check of precursors in catalogs and databases
• Link to literature/database for the verification of suggested synthesis reactions
Strategies based only on fully algorithmic chemical knowledge Transforms
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
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
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
ICSYNTH: New User Interface
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
SPRESImobile
ICNameRXN
• Automatic determination of specific reaction
names (Diels-Alder, Mannich, etc.)
• Intuitive alternative to specifying complex
reaction queries
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• New release due Q1 2014
• PISTOIA Alliance Appstore
InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
Reaction Mapping and Classification: CLASSIFY
• Automatic categorization of reaction according to the type of
chemical transformation
• Organization of large reaction databases and hit lists
• Provides unique identifiers to link different reaction DB
CLASSIFY
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
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
Progresses in ChemDraw to Structure/Reaction Conversion
Monday, October 14, 16:10
Josef Eiblmaier
Extraction of structural information from ChemDraw CDX files: easy, or an
underestimated, difficult challenge?
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InfoChem Copyright © 2013 Dr. Valentina Eigner Pitto Product Presentation ICIC 2013, Vienna, October 13-16
InfoChem GmbH: www.infochem.de, www.spresi.com, [email protected]
Visit us at the InfoChem booth!
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