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ProtMD: Incorporating Conformation Flexibility for Drug Binding via Pretraining on MD Simulations

ProtMD: Incorporating Conformation Flexibility for Drug Binding via Pretraining on MD Simulations

Valence Labs via YouTube Direct link

- Graph Matching Network

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- Graph Matching Network

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ProtMD: Incorporating Conformation Flexibility for Drug Binding via Pretraining on MD Simulations

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  1. 1 - Intro
  2. 2 - Motivations
  3. 3 - Molecular Dynamics Simulations
  4. 4 - Protein Self-Supervised Learning
  5. 5 - Model Overview
  6. 6 - Snapshot Ordering
  7. 7 - Graph Matching Network
  8. 8 - Pre-raining Dataset & Experimental Results
  9. 9 - How & Why Does ProtMD work?
  10. 10 - Q+A and Discussion

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