Protein-Small Molecule Docking Service

Molecular docking is one of the important methods of molecular simulation. The essence is the recognition process between two or more molecules, which involves spatial matching and energy matching between molecules. Molecular docking methods are widely used in drug design, material design and other fields. The docking software places small molecules at the active site of the target molecule, and finds the receptor by continuously optimizing the position, conformation, dihedral angle of the rotatable bond within the molecule, and the amino acid residue side chain and the backbone of the receptor. The best conformation of the interaction between the small molecule compound and the target macromolecule is determined, and the binding mode and affinity are predicted.

Overall solution

Protein-Small Molecule Docking Service

Preparation of receptor structure: construct the three-dimensional structure of the receptor through database download or homology modeling;

  • Preparation of drug molecules: download three-dimensional structures of drug molecules through crystal database download or molecular simulation methods;
  • Pre-docking processing: processing ligands and receptors, and selecting targets;
  • Submit the task: For different systems, select the appropriate docking software and parameters for docking.
  • Analysis and graphical results.

Our protein-small molecule docking service

Project Name Protein-Small Molecule Docking Service
Samples requirement Our protein-small molecule docking service requires you to provide specific docking requirements, you can provide us with the pdb structure of the protein and small molecule you need to dock.
Timeline Decide according to your needs.
Deliverables We provide you with raw data and calculation result analysis service.
Price Inquiry


  • We use the world's leading drug design software and excellent docking software to provide protein-small molecule docking service. We take into account the flexibility of protein and a good interaction model mediated by water molecules and metal ions.
  • CD ComputaBio has an excellent molecular simulation and drug design team. Our scientists have had rich research experience working with protein-small molecule docking in large pharmaceutical companies. They can deliver high-quality project and molecular docking services to our customers.

Protein-Small Molecule Docking Service 1

Protein-Small Molecule Docking Service 2

CD ComputaBio' protein-small molecule docking service is the main method used in structure-based drug design. This technology is to place the ligand molecule in the position of the active site of the receptor molecule, and then in real time according to the principles of geometric complementation, energy complementation and chemical environment complementarity. Evaluate how well the ligand interacts with the receptor, and find the best binding mode between the two molecules. In drug design, the molecular docking method is mainly used to search for small molecules with good affinity with the receptor biomacromolecule from the small molecule database, and conduct pharmacological tests to discover new lead compounds. If you have service needs for molecular docking, please feel free to contact us.

CD ComputaBio also provides you with

* For Research Use Only.