Molecular Modeling in Computational Chemistry

Provide assistances in building protein-small molecule binding model and virtual screening

Investigators might explore the binding model between target proteins and small molecules. Based on the model, investigators can further explore the binding modes as well as the affinities and use the binding models for further optimization of small molecules to increase the binding between target proteins and small molecules.

 To assist the investigators in this aspect, services are provided on building target-compound complex models with known or modelled target structures. In addition, virtual screening based on three-dimensional structures of proteins and small molecules are provided.