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- Examples of Structure-Based Drug Design
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Classroom Contents
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
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- 1 - Intro
- 2 - Examples of Structure-Based Drug Design
- 3 - Problem Setup
- 4 - Existing Methods for Linker Design
- 5 - Diffusion Models
- 6 - Forward Diffusion Process
- 7 - Denoising Process
- 8 - Equivariance and 3D Conditioning
- 9 - Equivariant Graph Neural Network
- 10 - DiffLinker - Predicting the # of Atoms in the Linker
- 11 - Results Overview
- 12 - Pocket Conditioning
- 13 - Performance & Conclusion
- 14 - Q+A
