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Virtual screening identifies prospectively potential chemical agents for a particular protein target via assessment of the desirability of the ligands in the protein 3D structural model (either gained from X-ray determination, NMR or homology modeling). It significantly reduces the labors of experimental screening and increases the successful hit rate.

We provide large-scale virtual High Throughput Screening (vHTS) against multiple public or vendor compound databases based on 3D protein structures solved both in house and in public. Our compound database is carefully prepared to assure of both drug-like properties and diverse chemotypes of the chemical species. Our screening service is of excellent quality with the hit rate ranging from 10% up to 20%, which is much higher than the experimental HTS results (usually less than 1%).

Molecular docking

Target analysis: Analyze and identify the active site for molecular docking.

Virtual screening/Docking: Dock the small molecules into the binding pockets of targets to find the potential inhibitors.

Molecular dynamics (MD) simulations

MD simulations: Understand and model the static and dynamic 3D structural properties of biological macromolecules to characterize biological functions, and accurately analyze the target-ligand recognition process by molecular dynamics simulations.

Free energy calculations

A major goal of molecular simulation in structure-based drug design is to predict the accurate binding affinities. The free energy perturbation (FEP) and thermodynamic integration (TI) methods are able to be applied to estimate the relative binding free energy between two molecules with tiny difference.

Pharmacophore modeling

Determine the pharmacophore hypothesis with chemical features and their spatial arrangement that are essential to the binding of a ligand to its receptor, and use a pharmacophore query to screen virtual compound libraries for identifying novel ligands.