GLIDE / Glide WS

Genetic algorithm-based docking supporting full ligand flexibility and partial protein side-chain flexibility. Four scoring functions available.

Diffusion-based generative model that treats docking as a generative problem over ligand poses. No pre-specified binding pocket needed.

AutoDock Vina-based docking engine augmented with a 3D CNN scoring function. Uses Vina for sampling, CNN for scoring and re-ranking.

Geometric flow matching model that maps apo protein structures to bound complexes for multiple ligands simultaneously. Outputs confidence scores and affinity estimates.