Compared with traditional molecular docking, inverse or reverse docking is used to identify the target of a given ligand in a large number of receptors. Reverse docking can be used to discover new targets for existing drugs and natural compounds, explain the molecular mechanism of drugs and relocate drugs to find alternative indications for drugs, as well as detect adverse reactions and toxicity of drugs. In reverse docking, the necessary process is similar to the forward docking method: preparing the data set, finding the ligand pose, scoring, and sorting complex structures.
Figure 1. Docking & reverse docking.
Many studies have used reverse docking as the primary method or a secondary option for analyzing broad-spectrum targets related to small molecules. Through reverse docking, new disease targets can be determined, the molecular mechanism of substances can be explained, alternative indications for known drugs can be found through drug relocation, and adverse drug reactions and drug toxicity can be detected. The researchers chose specific reverse docking tools and servers to meet their specific conditions and purposes.
|Project name||Reverse Docking Service|
|Samples requirement||Our reverse 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.|
Compared with other structure-based target discovery methods (such as pharmacophores, binding site similarity, and fingerprint-based interaction methods), reverse docking has direct advantages.
Reverse docking provides a list of potential target proteins for further research.
Reverse docking has become one of the effective tools for identifying potential targets for a given compound.
CD ComputaBio's reverse docking is the primary 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. We can 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. Please contact us to learn more about our molecular docking service.