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Navigable Slide Index

1. Introduction
2. Why we need structure elucidation
3. Structure elucidation - the beginning
4. The conventional solution - today
5. Why use a computer for structure elucidation?
6. Cyber-based structure elucidation
7. Capabilities in cyber-based structure elucidation
8. The SESAMI system
9. SESAMI's program attributes
10. SESAMI - interpret
11. PRUNE
12. INFER
13. INFER2D
14. Functions of INFER2D
15. INFERCNMR (1)
16. INFERCNMR - program input and output
17. The entire SESAMI system
18. Output of INTERPRET
19. Structure generation - structure assembly
20. Structure generation -structure reduction
21. Convergent structure generation - HOUDINI
22. Velloquercetin
23. Velloquercetin - INFER2D output
24. Velloquercetin - INFERCNMR output
25. Role of INFERCNMR
26. Velloquercetin -SESAMI output
27. Stereochemistry
28. References
29. Acknowledgements

Topics Covered

• Importance in drug discovery
• Structure elucidation as old as chemistry itself
• Role of the Computer; Augment productivity and reliability
• Computer Capabilities: Spectrum interpretation, structure generation, spectrum prediction and spectrum comparison
• Program SESAMI: A compressive structure elucidation system
• SESAMI: Problem solving
• Stereochemistry

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on May 31, 2011

Financial Disclosures

• Prof. Morton E. Munk has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.