• 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. Overview
3. Why canonization?
4. Examples (1)
5. Basic definitions and facts
6. Examples (2)
7. Applications of canonizers
8. Popular implementations
9. The Morgan algorithm
10. The Morgan algorithm: step 1
11. The Morgan algorithm: step 1 - example
12. The Morgan algorithm: step 2
13. The Morgan algorithm: step 2 - example
14. General strategies
15. Initial classification
16. Example: initial classification
17. Iterative refinement (1)
18. Iterative refinement (2)
19. Labeling by backtracking
20. An example of backtracking
21. Pruning the backtrack tree
22. Example: pruning the backtrack tree
23. Profiting from symmetry
24. An example of profiting from symmetry
25. Symmetrically equivalent atoms
26. Examples of symmetrically equivalent atoms
27. Equivalence classes of molecular graphs
28. Generation of C5H12 isomers
29. References

Topics Covered

• Introduction: Why canonization?
• Basic definitions: permutation, symmetric group, automorphism
• Applications and implementations of canonizers
• Morgan Algorithm
• General strategies: initial classification, iterative refinement, labeling by backtracking, pruning the backtrack tree, profiting from symmetry
• Symmetrically equivalent atoms
• Outlook: equivalence classes of molecular graphs

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on May 31, 2011
• Reviewed on August 5, 2020

Financial Disclosures

• Dr. Markus Meringer has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.