Virtual screening (VS) is also referred to as computer screening. Before biological activity screening, the molecular docking software on the computer is used to simulate the interaction between the targets, and the candidate drug affinity between the two is calculated. In order to reduce the actual number of compounds to be screened, while improving the efficiency of lead compound discovery.
Figure 1. Virtual Screening.
Receptor-based virtual screening starts from the three-dimensional structure of the target protein, studies the characteristic properties of the binding site of the target protein and the interaction mode between it and the small molecule compound, and compares the protein and protein according to the affinity scoring function related to the binding energy. The binding ability of small molecule compounds is evaluated, and finally a compound with a reasonable binding mode and a higher prediction score is selected from a large number of compound molecules for subsequent biological activity testing.
Ligand-based virtual screening generally uses small molecular compounds with known activities to search for chemical molecular structures that can match it in the compound database based on the compound's shape similarity or pharmacophore model. Selected compounds will be experimentally screened after virtual screening.
ComputaBio' virtual screening service can significantly reduce the cost of later experiments. Our virtual screening service provides accurate approximations of the behavior of real molecules and have proven to be very useful for understanding the different stages of drug development. If you are interested in our services, please contact us for more detailed information.