• Representation of Chemical Structures
• 37 min
  1. Basics in cheminformatics: representation of chemical structures 1

  • Dr. Thomas Engel
• 28 min
  2. Basics in cheminformatics: representation of chemical structures 2

  • Dr. Thomas Engel
• 35 min
  3. Chemical file formats and line notations

  • Prof. Achim Zielesny
• Visualization of Chemical Structure
• 17 min
  4. Common types of visualization of chemical structure

  • Prof. Robert M. Hanson
• Basic Algorithms in Cheminformatics
• 40 min
  5. Ring searching and aromaticity detection

  • Prof. Dr. Christoph Steinbeck
• 44 min
  6. Substructure searching, similarity calculations and fingerprints

  • Mr. Mark Rijnbeek
• 36 min
  7. Canonization, Morgan algorithm, equivalence classes

  • Dr. Markus Meringer
• Structure Databases
• 46 min
  8. Storing, searching and dissemination of chemical information

  • Prof. Achim Zielesny
• 42 min
  9. Databases, indices and structure-related queries

  • Dr. Wolf-Dietrich Ihlenfeldt
• Quantitative Structure-Activity/Property Relationships
• 40 min
  10. Overview of descriptors

  • Dr. Jörg Kurt Wegner
• Machine Learning in Cheminformatics
• 44 min
  11. Introduction to machine learning and its application in chemistry

  • Dr. Nikolas Fechner
• Cheminformatics in Drug Discovery
• 38 min
  12. Virtual screening

  • Dr. John H. Van Drie
• 47 min
  13. Pharmacophore methods in drug discovery

  • Dr. John H. Van Drie
• 65 min
  14. Pragmatic virtual fragment-based ligand design

  • Dr. Marcus Gastreich
• 44 min
  15. Chemogenomics

  • Dr. John P. Overington
• Molecular Modelling
• 62 min
  16. Molecular modelling: empirical methods

  • Prof. Tim Clark
• 59 min
  17. Molecular modelling: electronic structure methods

  • Prof. Tim Clark
• Computer-Assisted Structure Elucidation
• 53 min
  18. Methods for NMR-spectrum prediction

  • Dr. Wolfgang Robien
• 44 min
  19. Cyber-based structure elucidation

  • Prof. Morton E. Munk
• The Chemical Semantic Web
• 41 min
  20. Semantic chemistry: an overview

  • Dr. Nico Adams
• Open Notebook Science and the Open Access Movement in Chemistry
• 34 min
  21. Open research: motivation, theory, and practice

  • Dr. Cameron Neylon
• Archived Lectures *These may not cover the latest advances in the field
• 48 min
  22. Representation of chemical structures

  • Dr. Thomas Engel

Printable Handouts

PDF

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.