Use DynamicBind

BETA - MAY CONTAIN BUGS 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.

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.
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Configuration & Options

Model Inputs

A PDB file containing the protein structure to predict protein-ligand complexes with.

SMILES of the ligands you want to predict complexes for in SMILES format. Individual SMILES should be separated by a comma and will result in incorrect results if they are not. Each ligand will be predicted individually against the target input structure.

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