Structural Biology

Virtual screening

Virtual screening is a computational method to select potential active compounds from a large chemical library. Appling virtual screening in drug discovery process could shorten the drug research cycle and reduce the cost of drug development.


With the development of computer-based drug design technology in the field of drug discovery, virtual screening has become the most promising tool for drug development. Biortus structural biology team has established a virtual chemical database of billions of small molecules, which could be tailored according to our client’s requirements. We are committed to delivering the most efficient and accurate virtual screening services.

 

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1. Structure-based virtual screening 
Structure-based virtual screening utilizes 3D bio-macromolecule structures obtained by experimental determination or homology modeling. Through molecular docking, the binding conformation of the small molecule and the receptor could be determined. According to the affinity scoring function related to the binding energy, the protein binding affinity and the small molecule compound will be evaluated. Compounds with reasonable binding modes and relatively higher docking scores will be elected from a large number of small molecules for subsequent biological usage.


2. Ligand-based virtual screening 
Ligand-based virtual screening strategy can be used for drug discovery when the target has a known small molecule ligand. Through evaluating the structure of new compounds, similarity search results and structural information of the known ligand can be combined with experimental data to generate a specific pharmacophore model. The following structural analysis of the protein-compound binding mode could guide the subsequence modification of drug molecules through further analysis of the interaction mechanism.

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3. Biortus virtual compound library 
Biortus built more than 2 billion compound libraries, including drug molecule database, fragment molecule database, natural product database, toxin molecule database, etc. Customers can freely choose the size and type of virtual compound library according to project requirements.

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