Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
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A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
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
ImGui Binding for FreePascal / Delphi with the latest version & docking
- freepascal
- imgui
- imgui-binding
- opengl3
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
Port of MigLayout to ActionScript, a superbly versatile Flash/Flex/FlashCocoa (SWT/Swing/JavaFX) layout manager that makes layout problems trivial. It is using String or API type-checked constraints to format the layout. MigLayout can produce flowing, grid based, absolute (with links), grouped and docking layouts.
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry