• 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. Motivation (1)
3. Motivation (2)
4. Machine learning
5. Machine learning- three main decisions
6. Machine learning categories
7. Data representation
8. Learning success
9. Learning a model
10. Overfitting (1)
11. Overfitting (2)
12. Complexity control by design
13. Supervised machine learning
14. Prerequisites and scenarios (1)
15. Quantitative Structure-Activity Relationship (1)
16. Quantitative Structure-Activity Relationship (2)
17. Molecular descriptors
18. A descriptor based QSAR model
19. A descriptor based QSAR model- an example
20. Optimal machine learning
21. Data representation in supervised learning
22. Vectorial data representation
23. Structured data representation
24. Learning objective
25. Machine learning evaluation
26. Machine learning evaluation- pitfalls
27. Unsupervised machine learning
28. Prerequisites and scenarios (2)
29. Unsupervised machine learning- subcategories
30. Clustering
31. Distribution estimation
32. Virtual screening (1)
33. Virtual screening (2)
34. VS performance estimation (1)
35. VS performance estimation (2)
36. Take home message
37. Thank you

Topics Covered

• Data representation in machine learning
• Learning success models
• Overfitting
• Complexity control by design
• Supervised & Unsupervised machine learning
• Quantitative Structure-Activity Relationship (QSAR)
• Molecular descriptors
• A descriptor based QSAR model
• Choosing a learning objective
• Machine learning evaluation
• Clustering
• Distribution estimation
• Virtual screening (VS)
• VS performance estimation

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on May 31, 2011

Financial Disclosures

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