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Classroom Contents
Anthony Bak - Spaces of Shapes Persistent Homology for Drug Discovery
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- 1 Intro
- 2 Problem Context
- 3 Why do virtual screen at all? High throughout screening HTS
- 4 Problem Complexity
- 5 Structure-based DHFR drug design
- 6 Overview
- 7 Persistent Homology. Rips Filtration
- 8 Persistent Homology. Barcodes
- 9 Barcode Interpretability and Engineering
- 10 Persistent Homology: Functions
- 11 Persistent Homology, Different Metrics
- 12 Chemical Compounds as Finite Metric Spaces
- 13 Filter functions
- 14 Some Parameter choices
- 15 Visualization and Discovery: Mapper via Ayasdiris
- 16 Machine Learning: Functions and SVM
- 17 SVM for Classification
- 18 Summary
- 19 Improvements
- 20 Intriguing ideas
- 21 Acknowledgements
