Docking Score Prediction

• AL-VS: Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening
  

  

• ChemProp: Evidential Deep Learning for Guided Molecular Property Prediction and Discovery
  

  

• Conformalpredictor: Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens (standalone).
  

  

• DeepDocking: Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery
  

  

• DeepDockingGUI: Deep docking (DD) is a deep learning-based tool developed to accelerate docking-based virtual screening (standalone).
  

  

• HASTEN: Machine Learning Boosted Docking (HASTEN): An Open‐source Tool To Accelerate Structure‐based Virtual Screening Campaigns
  

  

• PyRMD2Dock: Streamlining Large Chemical Library Docking with Artificial Intelligence: the PyRMD2Dock (and PyRMD) (ultralarge screening - 2023) (standalone).
  

  

• RAD: Retrieval Augmented Docking (standalone, 2024).
  

• molpal: Molecular Pool-based Active Learning