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Drug Design Molecular Docking

Overview

DynamicBind uses a deep equivariant generative model to predict ligand-specific protein-ligand complex structures. It works with unbound protein structures, including AlphaFold models, and requires only ligand SMILES and protein structure to predict complex structures.

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Features

  • Employs a deep equivariant generative model to predict ligand-specific protein-ligand complex structures.
  • Works with unbound protein structures, including AlphaFold models.
  • Requires only ligand SMILES and protein structure to predict complex structures.

Configuration & Options

Model Inputs

Allowed Types: pdb
A PDB file containing the receptor protein structure to predict protein-ligand complexes with.

The ligand you want to predict in complex with the receptor protein. Supports small molecules, SMILES strings, and PDB files for small peptides only.

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