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1. molML/MoleculeACE molML/MoleculeACE Public

   A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

   Python 205 25

2. MolDox MolDox Public

   Easy to use docking tools based on autodock Vina

   Jupyter Notebook 2 1

3. molML/traversing_chem_space molML/traversing_chem_space Public

   Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active deep learning for low-data drug discovery." (Nature Computat…

   Python 28 6

4. molML/JointMolecularModel molML/JointMolecularModel Public

   Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty

   Python 7

5. X-lab-3D/PANDORA X-lab-3D/PANDORA Public

   MODELLER-based, anchor restrained, Peptide-MHC Modelling pipeline

   Python 26 4

6. molML/Nano_Particles_Active_Learning molML/Nano_Particles_Active_Learning Public

   Formulating Nanoparticles with Bayesian active learning. Codebase for the paper "Machine learning-guided high throughput nanoparticle design" (Digital Discovery, 2024)

   Python 5