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SurfDock — Vecura

SurfDock

SurfDock is a surface-informed SE(3)-equivariant diffusion generative model for protein-ligand complex prediction.

Job Name

Receptor Structure*

Reference Ligand

Ligands*

Samples per Complex

poses

Poses to Return

poses

Inference Steps

steps

Batch Size

Batch Size (Molecules)

MDN Distance Threshold

Å

Ligand to Pocket Center

Place initial ligand at pocket center

No Random

Disable stochastic sampling

No Final Step Noise

Omit noise after last denoising step

ODE Sampler

Use ODE instead of stochastic sampler

Max Ligand Atoms

atoms

Random Seed

Force Optimize

MMFF force-field optimisation after diffusion

Configure input settings on the left, then click "Run"