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.
Our important theoretical models and corresponding docking methods including:
Figure 2. Workflow of molecular docking.
|Project Name||Molecular Docking Service|
|Samples requirements||Our molecular docking service requires you to provide specific docking requirements.|
|Detection cycle||Decide according to your needs.|
|Service including||We provide you with raw data and calculation result analysis service.|
Studying the interaction between active small molecules and biological macromolecules and understand their mechanism of action.
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.
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 ComputaBio team has been working in this field for more than ten years and has published his findings in top scientific journals.