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Navigable Slide Index

1. Introduction
2. Talk content
3. Substructure search and similarity search
4. Substructure searching
5. Fingerprints
6. Fingerprint filter example
7. Fingerprint captures chemical aspects
8. Similarity searching
9. Fingerprint similarity example
10. Substructure searching
11. Query input
12. R-Group searching
13. Data structures for structures
14. Subgraph isomorphism
15. Ullmann algorithm
16. VF2 algorithm
17. Molecular graphs
18. Tuning example for VF2
19. Isomorphism considerations: aromaticity
20. Isomorphism considerations: hydrogens
21. Isomorphism considerations: stereoisomers
22. Fingerprinting
23. 2D fingerprint types
24. Structural keys versus Hashing
25. Pubchem
26. Hashed fingerprint example
27. Ring perception
28. SSSR versus Exhaustive
29. SSSR versus Exhaustive pros and cons
30. Substructure with screening step
31. Similarity searching
32. Similarity example (1)
33. Similarity calculation
34. Similarity example (2)
35. Alternative calculations
36. Similarity search with boundaries
37. Similarity searching algorithm
38. What is a good similarity score?
39. What similarity method to choose?
40. References

Topics Covered

• Searching chemical compounds in data sets
• Querying for a fragment (substructure)
• Similarity to the query input
• Algorithms and performance aspects
• Concept of fingerprinting
• Use of fingerprinting for searching data sets

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Rijnbeek, M. (2011, May 31). Substructure searching, similarity calculations and fingerprints [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved April 20, 2024, from https://hstalks.com/bs/2011/.
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Publication History

• Published on May 31, 2011

Financial Disclosures

• Mr. Mark Rijnbeek has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.