• 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. What is a molecular descriptor?
3. How to describe a molecule?
4. Aspirin's different descriptions (1)
5. A molecular descriptor in the semantic web
6. Describing a molecule for computer scientists
7. Molecular encoding
8. Acetylsalicylic acid (not yet)
9. Numbering atoms
10. A scaffold framework definition
11. Atom properties
12. Acetylsalicylic acid
13. Aspirin's different descriptions
14. A molecular descriptor - chemistry examples
15. Semantic and linked data for chemical descriptors
16. Atom environments - substructure
17. Comparing substructure fingerprints
18. Substructure fingerprints can be optimized (1)
19. Substructure fingerprints can be optimized (2)
20. Radial distribution function (1)
21. Radial distribution function (2)
22. Molecule kernels (1)
23. Molecule kernels (2)
24. Semantic and linked data - chemical descriptors
25. A molecular descriptor - biological examples
26. Sunitinib, a VEGFR inhibitor
27. VEGFR binding site annotation
28. Ligand-protein interaction descriptors
29. Semantic and linked data - biological descriptors
30. A molecular descriptor - medical examples
31. Medical and pharmacological descriptors
32. Semantic and linked data for medical descriptors
33. Clinical trial outcome and regulatory information
34. Coordinate-based and coordinate-free encodings
35. Descriptor coding impact

Topics Covered

• Overview of descriptors
• Molecular descriptors
• Various descriptions of small chemical molecular properties (chemical, biological, medical, virtual)

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on May 31, 2011

Financial Disclosures

• Dr. Jörg Kurt Wegner has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.