Homology modeling and molecular docking and virtual screening

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Service Introduction:
Methods such as X-ray crystal diffraction and cryo-electron microscopy can be used to directly obtain protein structure data, and sequence-related protein models can also be used to obtain structure data of corresponding proteins using homology modeling. Structural data can reveal the functional mechanism of the target protein, and it can be used as a tool for application and drug design, protein evolution, and evaluation of the effect of gene mutations on protein function and pathogenicity. It has great scientific research value.
Molecular docking is based on the principle of complementary shape and nature of the receptor and ligand. The ligand molecule is placed at the active site of the receptor, and its reasonable placement orientation and conformation are found to make the ligand and the receptor have complementary shapes and properties. Complementarity is the best match. Molecular docking can predict the binding mode of ligands and receptors without complex structures, thereby predicting possible small molecule drugs, predicting key sites of proteins, and even evaluating affinity activities, etc., to guide the optimization of drugs.

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