ICIC 2013 New Product Introductions InfoChem
Upcoming SlideShare
Loading in...5
×
 

ICIC 2013 New Product Introductions InfoChem

on

  • 658 views

 

Statistics

Views

Total Views
658
Views on SlideShare
428
Embed Views
230

Actions

Likes
1
Downloads
5
Comments
0

3 Embeds 230

http://www.haxel.com 222
http://haxel.com 7
http://131.253.14.98 1

Accessibility

Categories

Upload Details

Uploaded via as Adobe PDF

Usage Rights

© All Rights Reserved

Report content

Flagged as inappropriate Flag as inappropriate
Flag as inappropriate

Select your reason for flagging this presentation as inappropriate.

Cancel
  • Full Name Full Name Comment goes here.
    Are you sure you want to
    Your message goes here
    Processing…
Post Comment
Edit your comment

ICIC 2013 New Product Introductions InfoChem ICIC 2013 New Product Introductions InfoChem Presentation Transcript

  • 1 / 11 InfoChem GmbH InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 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 / 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 / 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 / 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 / 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 / 11 ICSYNTH: New User Interface InfoChem Copyright © 2013 Product Presentation ICIC 2013, Vienna, October 13-16 Dr. Valentina Eigner Pitto
  • 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 / 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 / 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 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