• 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. Drug discovery (1)
3. Ligand binding
4. Similar ligands bind similar proteins
5. Structure activity relationship (SAR) table
6. Correlation coefficient matrices
7. Correlation of binding
8. Inhibitor SAR-based clustering
9. Binding site
10. Active site sequence-based clustering
11. Similar proteins bind similar ligands
12. Binding features mapped to structure
13. Structure mapping of Andrews energy
14. Drug discovery (2)
15. ChEMBL (1)
16. How many drug targets are there?
17. Targets of launched drugs
18. Drug approvals
19. NF-kappaB pathway
20. FDA approved drugs
21. Clinical candidates (1)
22. Clinical candidates (2)
23. Drug discovery (3)
24. What is the ChEMBL data? (1)
25. What is the ChEMBL data? (2)
26. Drug optimisation
27. ChEMBL: a large-scale bioactivity database
28. Collation and data-mining of literature
29. The genome of the blood fluke S.mansoni
30. ChEMBL (2)
31. Compound searching
32. Chart views of data (1)
33. Chart views of data (2)
34. Target class data
35. Organism class data
36. Molecule binding to related protein targets
37. A scatter plot
38. Drug target assessment
39. Sequence-based target scoring
40. Structure-based scoring (1)
41. Machine learning approach
42. Structure-based scoring (2)
43. Predicted druggability (small mol)
44. The TDR targets database
45. Druggability scoring - validation
46. The ChEMBL-og - www.chemblog.org

Topics Covered

• Drug discovery
• Ligand binding
• SAR table
• Correlation of binding
• Binding site
• Binding features mapped
• Clinical candidates
• ChEMBL
• Drug optimisation
• Compound searching
• Different data views
• Drug target assessment
• Different scoring types

Links

Series:

• Introduction to Cheminformatics

Categories:

• Biochemistry
• Methods
• Pharmaceutical Sciences

Talk Citation

Publication History

• Published on November 18, 2012

Financial Disclosures

• Dr. John P. Overington has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.