AL-VS: Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening
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: .)
HASTEN:
molpal: Molecular Pool-based Active Learning
PyRMD2Dock: Streamlining Large Chemical Library Docking with Artificial Intelligence: the PyRMD2Dock (and PyRMD) (ultralarge screening - 2023) (standalone).