Molecular Docking Service

Molecular docking is a structure-based drug design method that predicts the binding mode and affinity by studying the interaction of small molecule ligands with receptor biomacromolecules. Molecular docking methods are widely used in the fields of enzymology research and drug design. Since the 1982 Kuntz team of California State University San Francisco developed the first molecular docking software DOCK, scientists have developed a variety of theoretical models and docking algorithms.

Molecular Docking Service

Overall solution

Our important theoretical models and corresponding docking methods including:

  • Lock-and-key model, rigid docking.
  • Induced fit model, flexible docking and semi-flexible docking.
  • Conformation ensemble model, ensemble docking.

Process of the analysis and docking service

  • Structure preparation before docking, including: receptor structure and small molecule compound (library);
  • Molecular docking calculation, including: conformation search and scoring evaluation;
  • Results analysis, including: docking conformation or seedling compound selection, binding mode analysis, scoring situation and force analysis; etc.

Workflow of molecular docking.Figure 2. Workflow of molecular docking.

Our molecular docking services

Project Name Molecular Docking Service
Samples requirement Our molecular docking service requires you to provide specific docking requirements.
Timeline Decide according to your needs.
Deliverables We provide you with raw data and calculation result analysis service.
Price Inquiry

Our molecular docking service mainly focuses on the following two aspects of researches

Applications of Molecular Docking Service

  • Binding mode prediction

Studying the interaction between active small molecules and biological macromolecules and understand their mechanism of action.

  • High-throughput virtual screening

Quickly find small molecules with potential activity from the chemical database, save experimental costs and improve the hit rate.

If conditions permit, for binding mode prediction, we need to examine the reproducibility of the combined conformation of the docking software (method), that is, to perform re-dock or self-dock; for high-throughput virtual screening, we need to examine the screening performance, including enrichment rate, goodness of fit. Only through rigorous and scientific processing can we ensure that the simple docking process will get accurate calculation results.

CD ComputaBio also provides you with

CD ComputaBio offers a corresponding molecular docking service. Our molecular docking provides accurate approximations of real molecular behaviors, and have proven to be very useful in understanding the biochemical basis of physiological events at different stages of drug development, even in different fields such as materials science. Our team of experts can provide up to one millisecond of simulation time for the system you choose, so you do not have to worry about technical issues. We can also analyze these results for you. The CD ComputaBio team has been working in this field for more than ten years and has published his findings in top scientific journals.

* For Research Use Only.