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1. Introduction
2. Screening for drug discovery (1)
3. Screening for drug discovery (2)
4. Virtual high-throughput screening
5. Docking is a two-stage process
6. Can docking/scoring software predict ligand binding affinity? (1)
7. Can docking/scoring software predict ligand binding affinity? (2)
8. Can docking/scoring software predict ligand binding affinity? (3)
9. Consensus scoring
10. Consensus docking?
11. Can docking/scoring software predict ligand binding conformation?
12. Drawbacks of consensus docking?
13. Does consensus docking reject “good” compounds? (1)
14. Does consensus docking reject “good” compounds? (2)
15. Is consensus docking generally applicable?
16. Effect of ligand flexibility on docking success rate
17. Effect of ligand flexibility on consensus docking false positive rate
18. Distribution of consensus docking statistics according to RMSD cut-off
19. VALID@E: virtuAl LIgand discovery (1)
20. Curation of a virtual chemical library
21. EDULISS compound database
22. Enriching EDULISS
23. VALID@E: virtuAl LIgand discovery (2)
24. Chromatin and cancer: stabilisers of the reptin-p53 complex
25. Infectious disease: the matrix-associated astacin enzymes
26. Inhibition of the p53-MDM2 protein-protein interface
27. Conclusions (1)
28. Conclusions (2)
29. Acknowledgements

Topics Covered

• Virtual screening for drug discovery
• How docking programs work
• The concept of consensus scoring
• The concept of consensus docking
• The reliability of consensus docking
• Effect of ligand flexibility on docking success rate
• Virtual screening to identify lead-like molecules active against specific drug targets

Links

Categories:

• Methods
• Pharmaceutical Sciences

Talk Citation

Houston, D. (2019, November 28). The utility of consensus approaches in virtual drug discovery [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved January 29, 2020, from https://hstalks.com/bs/4107/.

Publication History

• Published on November 28, 2019

Financial Disclosures

• There are no commercial/financial matters to disclose.