Project Overview
Molecular docking is used to predict the interaction between small molecules and biological macromolecules (drug molecule-protein) or between biological macromolecules (protein-protein or DNA/RNA- protein). Based on the principles of geometric matching, charge interaction and hydrophobic interaction between molecules, this technique simulates the spatial fitting process of two molecules to evaluate their binding tendency and stability. In drug design, molecular docking is used to predict the binding affinity between drug molecules and target proteins, so as to guide drug design and optimization. The application of this technology is not limited to drug development, but also includes understanding the catalytic mechanism of enzymes and protein-protein interactions. It is an important tool in the field of biochemistry and molecular biology.
Core advantage
We are equipped with advanced molecular docking tools, which can achieve rigid, semi-flexible and flexible docking, and can ensure the stability and reliability of docking results even in special cases such as unusual atoms.
In addition, we also use the self-developed artificial intelligence technology to accurately predict the binding mode of the target ligand molecule by deeply learning the existing experimental data of the target receptor of the docking ligand and combining the docking results. This method can greatly improve the accuracy of docking results.
Classic case
The interaction between a drug molecule and the protein surface was analyzed by molecular docking.