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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.