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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
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Persistent Homology. Barcodes
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Barcode Interpretability and Engineering
10
Persistent Homology: Functions
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Persistent Homology, Different Metrics
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Chemical Compounds as Finite Metric Spaces
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Filter functions
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Some Parameter choices
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Visualization and Discovery: Mapper via Ayasdiris
16
Machine Learning: Functions and SVM
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SVM for Classification
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Summary
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Improvements
20
Intriguing ideas
21
Acknowledgements
Description:
Explore the application of persistent homology in drug discovery through this 40-minute conference talk. Delve into structure-based DHFR drug design, Rips filtration, and barcode interpretability. Learn about chemical compounds as finite metric spaces, filter functions, and parameter choices. Discover how Mapper visualization and Support Vector Machines (SVM) can be utilized for classification in the drug discovery process. Gain insights into potential improvements and intriguing ideas in this field of applied algebraic topology.

Anthony Bak - Spaces of Shapes Persistent Homology for Drug Discovery

Applied Algebraic Topology Network
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#Data Science #Topological Data Analysis #Persistent Homology #Science #Life Science #Drug Discovery #Chemistry #Drug Design #Structure-Based Drug Design
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Intro