Jupyter notebooks for ligand optimization studies involving active learning
conda env create --name active-learning --file environment.yml- MultiobjectiveAL.ipynb: A. Kubincova and D. Mobley, A simple compound prioritization method for drug discovery considering multi-target binding, Digit. Discov. 2026, 5, 1204-1214.
- DockingMLEnsemble.ipynb: A. Kubincova and D. Mobley, Bridging between structure-based and data-driven affinity prediction, ChemRxiv 2026 (preprint)