We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
- ai-aided-drug-discovery
- awesome
- drug-discovery
- molecular-docking
Repository Index
47,133 repositories indexed
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A graph reliability toolbox based on PyTorch and PyTorch Geometric (PyG).
- adversarial-attacks
- graph-convolutional-networks
- graph-neural-networks
- pytorch
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
3D shape analysis using deep learning
- cancer-biology
- cell-biology
- deep-learning
- geometric-deep-learning
Vector graphics software to generate HPGL output to drive a plotter
- plotter
- hpgl
- c
- pen-plotters
Simple, reliable .NET libraries covering numbers, geometry and data structures
- collections
- geometry
- numerics
- csharp