Evert-Homan

Pinned Repositories

• AutoDock-Vina

  AutoDock Vina

  Language:C++59626285209

• chemprop

  Message Passing Neural Networks for Molecule Property Prediction

  Language:Python1.7k37530573

• Vina-GPU-2.1

  Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

  Language:C++5334215

• gnina

  A deep learning framework for molecular docking

  Language:C++60230209144

• lig3dlens

  Language:Python50252

• REINVENT4

  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

  Language:Python326229279

• AutoDock-SS

  Use AutoDock for Ligand-based Virtual Screening

  Language:Jupyter Notebook193

• shape-it

  Updated version of Silicos-it's shape-based alignment tool

  Language:C++396611

• admet_ai

  Training and prediction scripts for Chemprop models trained on ADMET datasets

  Language:HTML8251221

• SyntheMol

  Combinatorial antibiotic generation

  Language:Python832919

Evert-Homan's Repositories