icic 2013 new product introductions infochem

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

InfoChem GmbH

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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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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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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


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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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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ICSYNTH: New User Interface

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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


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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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 GmbH: www.infochem.de, www.spresi.com, [email protected]

Visit us at the InfoChem booth!

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http://www.infochem.de/

http://www.spresi.com/

mailto:[email protected]

icic 2013 new product introductions infochem

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