Active Learning

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

  

• ActiveDelta: predict molecular improvements from the best current training compound to prioritize molecules for training set expansion
  

  

• ChemSpaceAL: an Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation (generative chemistry) (standalone, 2024).
  

  

• 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
  

  

• 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).
  

  

• RAD (Retrieval Augmented Docking): Retrieval Augmented Docking Using Hierarchical Navigable Small Worlds
  

  

• active-learning-drug-discovery: virtual screening (standalone)
  

• molpal: Molecular Pool-based Active Learning
  

  

Reviews

• Understanding active learning of molecular docking and its applications: Understanding active learning of molecular docking and its applications