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ICIC 2014 New Product Introduction Wiley

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Information about ICIC 2014 New Product Introduction Wiley
Internet

Published on October 15, 2014

Author: Haxel

Source: slideshare.net

Description

ICIC 2014 New Product Introduction Wiley
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1. Synthesis Planning With Wiley’s Chemistry Toolkit Orr Ravitz wileysciencesolutions.com

2. The Vision Turn: information into knowledge, answers for questions into solutions for problems

3. How can I make my target molecule: Quickly Efficiently Cheaply From building blocks available in batch quantities Using scalable methods (techniques, conditions…) With low environmental footprint How can I make a series of compounds? Synthesis Challenges Discovery Development Process

4. Knowledge Intuition Experience How do we approach the problem now? Standard literature mining: Has this been made before? Any similar structures? How can I accomplish this transformation that I have in mind? Step-by-step analysis

5. Computer-Aided Synthesis Design The Approach: Comprehensive rule- and precedent-based retrosynthetic analysis back to available starting materials. Automated rule generation with manual rule curation. Generate many alternatives. Provide supporting literature examples. Allow user guidance and control.

6. Rule Extraction Source reactions Esterification examples Other examples ··· → ··· ··· → ··· ··· → ··· Esterification rule Other rule ··· → ··· Reactions Reaction Rules

7. Chemical Perception Identify essential chemical environment and compatible functional groups ? ? ? Regioselectivity Stereochemistry

8. Synthetic Routes

9. Alternative Paths

10. Literature Examples

11. CIRX and CASD Detail: Chemoselectivity (including 0% yield reactions) Stereochemistry: Stereodescriptors, (+)-I, (±)-I, (R)-I, (S)-(-)-I Selectivity: e.e., d.e. ds and also E:Z>95:5, α:β=1:3 Labelling of asymmetrical centers (R,S) Meta data: conditions, solvents, catalysts, bibliography Accuracy and consistency: Mapping Attention to details Very high quality assurance Uniformly across DB

12. An Integrated Solution Data mining and synthesis planning in one tool. Use the most suitable data source for predictions (CIRX) Develop the data source to address the needs of the chemists Offer a gateway to the users’ own data fully behind the firewall. Integrate/ interact with other data sources Interact with other tools Use the system to generate and share knowledge Become involved!

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