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Research repo for AI aided drug discovery, de novo drug development and related topics

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yataobian/awesome-DrugAI

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awesome-DrugAI

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A comprehensive list of drug AI (AI-aided de novo drug discovery) papers and materials. Will be frequently updated.

Table of Contents

Main Applications

  • Virtual screening
  • Protein structure prediction
  • Retrosynthetic analysis
  • Generative chemistry
  • ADMET prediction
  • Drug repurposing

Papers (Topic-wise, Reverse Chronological Order)

Virtual screening & Docking & Molecular interaction

Molecular dynamics

ADMET prediction

Protein property prediction

Protein structure prediction

Protein design

Retrosynthetic analysis

Generative chemistry

Drug repurposing

Antibiotic discovery

Tutorials & Talks & Blogs

Open Source Libraries & Platforms

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Research repo for AI aided drug discovery, de novo drug development and related topics

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