Docking Score Prediction

• AL-VS: Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening
  
  
  
• ChemProp:
  
  
  
• Conformalpredictor: Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens (standalone).
  
  
  
• DeepDocking:
  
  
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• DeepDockingGUI: Deep docking (DD) is a deep learning-based tool developed to accelerate docking-based virtual screening (standalone).
  
  
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• HASTEN:
  
  
  
• molpal: Molecular Pool-based Active Learning
  
  
  
• PyRMD2Dock: Streamlining Large Chemical Library Docking with Artificial Intelligence: the PyRMD2Dock (and PyRMD) (ultralarge screening - 2023) (standalone).
  
  
  
• RAD: Retrieval Augmented Docking (standalone, 2024).