Published on October 15, 2014
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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