ICIC 2014 New Product Introduction InfoChem

InfoChem Copyright © 2014
Dr. Valentina Eigner Pitto
Product Presentation ICIC 2014, Heidelberg, October 12-15
InfoChem Product Presentation
ICIC - International Conference for the Information Community
Heidelberg, October 13, 2014
Dr. Valentina Eigner-Pitto
1 / 16

Business Areas
Outline
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
• ChemDraw CDX work-up
2 / 16

Manuscript submission
Publishing
Cost Explosion for Publishers
Manual Indexing
Database production
http://premium.wpmudev.org/blog/tutorial- how-to-add-authors-images-to-your- wordpress-blog/
Publishers Pain
3 / 16

Manual Indexing
Publishing
Automatic Production of Chemical Content
Publishers Pain
4 / 16

Automatic Abstraction of Chemical Content: One-Stop Solution
InfoChem Solution
5 / 16

Full Text Annotation: ICANNOTATOR
Full text annotation
6 / 16

Full Text Annotation Service
• Buildup and maintainance of dictionaries and taxonomies for annotation
• Development of formats for annotation in and output (standoff- and inline-annotation)
• Integration of annotation-modules in flexible workflows (e.g. KNIME)
• Development of workflows for real-time annotation of modified or new documents
• Results evaluation with high quality, manually curated gold-standards
• Specific dictionaries in the fields of organic, inorganic, pharmaceutical and biochemistry, diseases, medicine, biology
7 / 16

Use Case: Wiley The Smart Article
*Reinhard Neudert: Enhancing the User Experience for Wiley Chemistry Content, ICIC 2012 14. – 17. October, Berlin
Chemistry Enrichment Workflow*
8 / 16

Use Case: Springer Data Warehouse
Structures
Structures
Structures Reactions
Database
Structures
--------
Full-text
Structures
(annotated)
Full-text
Structures
(annotated)
Full-text
Structures
(annotated)
Full-text
Structures
(annotated)
Springer Chemistry
Data Warehouse
9 / 16

CDX Scheme Processing
Chemical structures (SD files)
ICSchemeProcessor
Reactions (RD files)
Source: Thieme Pharmaceutical Substances, Ticagrelor (in production)
Reagent
Solvent
Catalyst
SOCl2
LiOH
H2O, THF
Pd(OAc)2
Cl-Co2Et, Et3N
Acetone, H2O
Conditions (RD files)
CDX files work-up
10 / 16

ChemDraw CDX Files Work-up
CDX files work-up
• Hybrid algorithmic/templating approach (minimal manual support)
• Development of CDX templating guidelines for authors and typsetters:
osyntax definition for tables, R-groups, etc.
osyntax rules captions, fragments, etc.
oreaction arrangement, forked arrows
orules for reaction conditions (reactants, catalysts, solvents, yields, etc.)
• Algorithmic detection of features:
oresolution of repeating groups
oenumeration of R-groups
oresolution of aliases/labels
ovariable points of attachment
• Project/source specific solutions
11 / 16

Use Case: Wiley The Smart Article
*Reinhard Neudert: Enhancing the User Experience for Wiley Chemistry Content, ICIC 2012 14. – 17. October, Berlin
Chemistry Enrichment Workflow*
CDX files work-up
12 / 16

InfoChem Copyright © 2014 Product Presentation ICIC 2014, Heidelberg, October 12-15 Dr. Valentina Eigner Pitto
Use Case: Thieme Science of Synthesis
R4 O
R5 OH
+
H2N
HN
 H2O
H2
39
 H2O
N
N
H
R4
R5
N
O
R4
R NH3 5
40
NH
R NH 5
HO
HO
R4
N
R N 5
O
R4
• •
N
HO N
R5
R4
H2
R4 O
R5 OH
+
H2N
HN
 H2O
H2
39
 H2O
N
N
H
R4
R5
N
O
R4
R NH3 5
40
NH
R NH 5
HO
HO
R4
N
R N 5
O
R4
• •
N
HO N
R5
R4
H2
Correct /
extend process

ICSchemeProcessor
CDX-Templating
Guidelines
(Reactions)

Scheme
error report R4 O
R5 OH
+
H2N
HN
 H2O
H2
39
 H2O
N
N
H
R4
R5
N
O
R4
R NH3 5
40
NH
R NH 5
HO
HO
R4
N
R N 5
O
R4
• •
N
HO N
R5
R4
H2

Manual data
entry
Scheme
correction not
possible

13 / 16 CDX files work-up

Use Case: Thieme Pharmaceutical Substances
CDX files work-up
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News about ICSYNTH
• Evaluation packages for version 2.0 available
• Publication
oto be submitted by end 2014 to Organic Process Reasearch and Development Route Design in the 21st Century – Software-assisted Synthesis Planning Using ICSYNTH Anders Bogevig, Hans-Jürgen Federsel, Fernando Huerta, Hans Kraut, Thomas Langer, Michael G. Hutchings, Peter Löw, Christoph Oppawsky, Tobias Rein, and Heinz Saller
• Lecture about computer aided forward reaction prediction
o Fernando Huerta, Monday, October 13, 12:00 Knowledge-Based De Novo Molecular Design Using ICSYNTH FRP
ICSYNTH
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InfoChem GmbH: www.infochem.de, www.spresi.com, info@infochem.de
Visit us at the InfoChem booth!
16 / 16

ICIC 2014 New Product Introduction InfoChem

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ICIC 2014 New Product Introduction InfoChem