• 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. Aromatic compounds
3. Aromaticity (1)
4. Aromaticity (2)
5. The Hueckel rule
6. Aromaticity in various contexts
7. Numerous subtasks exist in chemical informatics
8. The Chemistry Development Kit (1)
9. The Chemistry Development Kit (2)
10. Detecting aromaticity - easy cases
11. Detecting aromaticity - more difficult cases
12. Ring sets
13. The Set of All Rings (SAR)
14. The Hanser-Jauffret-Kaufmann algorithm (1)
15. The Hanser-Jauffret-Kaufmann algorithm (2)
16. The Hanser-Jauffret-Kaufmann algorithm (3)
17. The Hanser-Jauffret-Kaufmann algorithm (4)
18. SAR detection in the CDK (1)
19. SAR detection in the CDK (2)
20. SAR detection in the CDK (3)
21. SAR detection in the CDK (4)
22. SAR detection in the CDK (5)
23. SAR detection in the CDK (6)
24. Finding the smallest set of smallest rings (1)
25. Finding the smallest set of smallest rings (2)
26. Ring detection and aromaticity
27. Acknowledgements

Topics Covered

• Aromatic compounds
• The Hueckel rule
• Subtasks in chemical informatics
• The Chemistry Development Kit (CDK)
• The Set of All Rings (SAR)
• The Hanser-Jauffret-Kaufmann algorithm
• SAR detection in the CDK
• Finding the smallest set of smallest rings (SSSR)

Links

Series:

• Introduction to Cheminformatics

Categories:

• Biochemistry
• Methods

Talk Citation

Publication History

• Published on June 20, 2011
• Reviewed on January 23, 2022

Financial Disclosures

• Prof. Dr. Christoph Steinbeck has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.