FlowDock
Morehead, Cheng Lab (University of Missouri)
Geometric flow matching model that maps apo protein structures to bound complexes for multiple ligands simultaneously. Outputs confidence scores and affinity estimates.
Best For
Docking to apo structures; multi-ligand occupancy prediction
License
Open Source (check repo)
Strengths
- +Works with apo structures
- +Multi-ligand support
- +Affinity estimates included
Limitations
- −Relatively new
- −Limited prospective validation
R&D Pipeline Coverage
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More in Docking & Screening
DiffDock / DiffDock-L
MIT CSAIL (Corso et al.)
Diffusion-based generative model that treats docking as a generative problem over ligand poses. No pre-specified binding pocket needed.
GNINA
Koes Lab (University of Pittsburgh)
AutoDock Vina-based docking engine augmented with a 3D CNN scoring function. Uses Vina for sampling, CNN for scoring and re-ranking.
AutoDock Vina
The Scripps Research Institute
Classical rigid receptor, flexible ligand docking using empirical and knowledge-based scoring. The most widely used open-source docking tool.
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