Dock a small-molecule ligand to a protein
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Dock a small-molecule ligand to a protein
with NVIDIA NIM · Model Inference
Use NVIDIA NIM: its NVIDIA NIM (BioNeMo) ASR Biology API lets you dock a small-molecule ligand to a protein in a single step (POST /v1/biology/mit/diffdock). capabilities.work can help you get signed up and connected.
- Can I predict where and how a drug-like molecule binds to my protein with DiffDock?
- Does molecular docking accept the ligand as SMILES or SDF and the protein as a PDB file?
- Can I ask for several candidate binding poses instead of a single docking result?
Say it to your AI assistant
- Dock ligand {ligand} against the PDB protein structure {protein} with DiffDock.
- Predict {num_poses} binding poses of {ligand} on protein {protein}.
- Run DiffDock for {ligand} on {protein} using {steps} diffusion steps.
For your developer
POST /v1/biology/mit/diffdock in NVIDIA NIM (BioNeMo) ASR Biology API. Full spec on APIs.io.