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Navigable Slide Index

1. Introduction
2. The challenge
3. Sequential data search
4. The holy grail of searching
5. Bisection with sorted data
6. Data structure binary tree (1)
7. Data structure binary tree (2)
8. Data structure binary tree (3)
9. Data structure binary tree (4)
10. Data structure binary tree (5)
11. The worst case
12. Speed vs. Optimum structure
13. Data structure hash table
14. Data structure hash table: search time
15. Problems of hash methods
16. Matching of data (1)
17. Matching of data (2)
18. Matching of data (3)
19. Index creation (1)
20. Index creation (2)
21. Chemical exact structure search
22. Chemical substructure search
23. Brute-force explanation
24. The formula
25. ABAS in practice
26. Heuristic backtracking in molecular tree
27. Molecular tree: example
28. The concept of screening
29. Screen-based bit sequence
30. Avoid/Minimize ABAS
31. Index of screens
32. The goal of fast screening
33. Problems of the screen technique
34. Further improvements
35. Overlap of screens
36. Tanimoto coefficient
37. Chemical reaction retrieval
38. Atom-to-atom mapping
39. Breaking/Formation of bonds
40. Super atoms, generic groups, R groups
41. Chemical reaction retrieval: two philosophies
42. Generation of synthesis trees for synthesis
43. Chemical reaction retrieval: example
44. Chemical reaction retrieval: stages combination
45. Document and fact retrieval
46. Document and fact retrieval: Industrial practice
47. Exact & Partial match searches
48. Similarity & Associative searches

Topics Covered

• Sequential data search
• Bisection with sorted data
• Data structure binary tree & hash table
• Speed vs. Optimum structure
• Problems of hash methods
• Matching of data
• Index creation
• Chemical exact structure and substructure search
• Brute-force explanation
• ABAS in practice
• Heuristic backtracking in molecular tree
• The concept of screening
• Tanimoto coefficient
• Chemical reaction retrieval
• Atom-to-atom mapping
• Breaking/Formation of bonds
• Super atoms, generic groups, R groups
• Generation of synthesis trees for synthesis
• Document and fact retrieval
• Exact & Partial match searches
• Similarity & Associative searches

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Zielesny, A. (2022, April 12). Storing, searching and dissemination of chemical information [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved December 22, 2024, from https://doi.org/10.69645/TOZA8410.
Export Citation (RIS)

Publication History

• Published on October 24, 2011
• Reviewed on April 12, 2022

Financial Disclosures

• Prof. Achim Zielesny has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.