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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.